2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate

C69H98O10Si2 — CID 159133109

IUPAC2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)O)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\CC(C)O)c1.Cc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\CC(C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C45H64O5Si2.C24H34O5/c1-33-31-35(3)41(43(46)47-29-30-51(10,11)12)37(32-33)23-20-28-40-42(49-45(8,9)48-40)34(2)21-19-22-36(4)50-52(44(5,6)7,38-24-15-13-16-25-38)39-26-17-14-18-27-39;1-15-13-17(3)21(23(26)27)19(14-15)11-8-12-20-22(29-24(5,6)28-20)16(2)9-7-10-18(4)25/h13-21,23-27,31-32,34,36,40,42H,22,28-30H2,1-12H3;7-9,11,13-14,16,18,20,22,25H,10,12H2,1-6H3,(H,26,27)/b21-19-,23-20+;9-7-,11-8+/t34?,36?,40-,42+;16?,18?,20-,22+/m00/s1
InChIKeyKHDJEJRFWHGQDN-QRWUKABCSA-N
MW1143.70 g/mol
LogP15.16
Rot. Bonds23

About 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate

2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate (PubChem CID 159133109) has the molecular formula C69H98O10Si2 and a molecular weight of 1143.70 g/mol. Its IUPAC name is 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate.

Molecular Properties

Compound Name2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
PubChem CID159133109
Molecular FormulaC69H98O10Si2
Molecular Weight1143.70 g/mol
Exact Mass1142.67
IUPAC Name2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)O)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\CC(C)O)c1.Cc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\CC(C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C45H64O5Si2.C24H34O5/c1-33-31-35(3)41(43(46)47-29-30-51(10,11)12)37(32-33)23-20-28-40-42(49-45(8,9)48-40)34(2)21-19-22-36(4)50-52(44(5,6)7,38-24-15-13-16-25-38)39-26-17-14-18-27-39;1-15-13-17(3)21(23(26)27)19(14-15)11-8-12-20-22(29-24(5,6)28-20)16(2)9-7-10-18(4)25/h13-21,23-27,31-32,34,36,40,42H,22,28-30H2,1-12H3;7-9,11,13-14,16,18,20,22,25H,10,12H2,1-6H3,(H,26,27)/b21-19-,23-20+;9-7-,11-8+/t34?,36?,40-,42+;16?,18?,20-,22+/m00/s1
InChIKeyKHDJEJRFWHGQDN-QRWUKABCSA-N
XLogP15.16
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.70
LogP ≤ 515.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-trimethylsilylethyl 2-[(E)-3-[5-[(Z,6R)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
CID 58305110
tert-butyl-[(Z,4S)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dimethylhex-2-enoxy]-dimethylsilane;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
CID 123170955
2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-(4-methoxyphosphanylbutyl)-6-methylbenzoate
CID 159609471
2-trimethylsilylethyl 6-[3-[(4S,5S)-5-[(5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxyhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-3,4-dimethoxy-2-(methoxymethoxy)benzoate
CID 91258098
1-O-methyl 2-O-(2-trimethylsilylethyl) 3-[(E)-3-[(4S,5S)-5-[(Z,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-5-methoxybenzene-1,2-dicarboxylate
CID 88956927
2-trimethylsilylethyl 4-[(E)-3-[(4R,5S)-5-[(Z,4S,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-methyl-1,3-benzodioxole-5-carboxylate
CID 58304517
2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-chloro-6-(methoxymethoxy)benzoate
CID 91057540
2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluoro-5-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5S)-5-[(E)-1-benzoyloxy-2-fluorohex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
CID 158917652
2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-5-[tert-butyl(diphenyl)silyl]oxy-5-fluorooxy-1-hydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4-methoxy-6-(methoxymethoxy)benzoate
CID 58750109
2-[(E)-3-[5-[(Z)-6-hydroxy-5-(trifluoromethyl)hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid
CID 58304861
2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyprop-1-enyl]-4,6-dimethylbenzoate
CID 58304633
2-trimethylsilylethyl 2-[(E)-3-[5-[(Z)-4-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]cyclopentyl]but-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
CID 58304980

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate?
The IUPAC name of 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate (CID 159133109) is 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate.
What is the SMILES notation for 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate?
The canonical SMILES for 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate is Cc1cc(C)c(C(=O)O)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\CC(C)O)c1.Cc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(/C=C/C[C@@H]2OC(C)(C)O[C@@H]2C(C)/C=C\CC(C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1.
What is the InChIKey of 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate?
The InChIKey is KHDJEJRFWHGQDN-QRWUKABCSA-N. The full InChI is InChI=1S/C45H64O5Si2.C24H34O5/c1-33-31-35(3)41(43(46)47-29-30-51(10,11)12)37(32-33)23-20-28-40-42(49-45(8,9)48-40)34(2)21-19-22-36(4)50-52(44(5,6)7,38-24-15-13-16-25-38)39-26-17-14-18-27-39;1-15-13-17(3)21(23(26)27)19(14-15)11-8-12-20-22(29-24(5,6)28-20)16(2)9-7-10-18(4)25/h13-21,23-27,31-32,34,36,40,42H,22,28-30H2,1-12H3;7-9,11,13-14,16,18,20,22,25H,10,12H2,1-6H3,(H,26,27)/b21-19-,23-20+;9-7-,11-8+/t34?,36?,40-,42+;16?,18?,20-,22+/m00/s1.
What are the key properties of 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate?
2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate has a molecular weight of 1143.70 g/mol, XLogP of 15.16, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid;2-trimethylsilylethyl 2-[(E)-3-[(4S,5R)-5-[(Z)-6-[tert-butyl(diphenyl)silyl]oxyhept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate is sourced from PubChem (CID 159133109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).