2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z)-1,5-dihydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate

C27H44O6Si — CID 58305042

IUPAC2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z)-1,5-dihydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(CCC[C@@H]2OC(C)(C)OC2C(O)/C=C\CCO)c1
InChIInChI=1S/C27H44O6Si/c1-19-17-20(2)24(26(30)31-15-16-34(5,6)7)21(18-19)11-10-13-23-25(33-27(3,4)32-23)22(29)12-8-9-14-28/h8,12,17-18,22-23,25,28-29H,9-11,13-16H2,1-7H3/b12-8-/t22?,23-,25?/m0/s1
InChIKeyAJZWZBFMLTTWJQ-NMSACHEUSA-N
MW492.73 g/mol
LogP4.94
Rot. Bonds12

About 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z)-1,5-dihydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate

2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z)-1,5-dihydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate (PubChem CID 58305042) has the molecular formula C27H44O6Si and a molecular weight of 492.73 g/mol. Its IUPAC name is 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z)-1,5-dihydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate.

Molecular Properties

Compound Name2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z)-1,5-dihydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate
PubChem CID58305042
Molecular FormulaC27H44O6Si
Molecular Weight492.73 g/mol
Exact Mass492.29
IUPAC Name2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z)-1,5-dihydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(CCC[C@@H]2OC(C)(C)OC2C(O)/C=C\CCO)c1
InChIInChI=1S/C27H44O6Si/c1-19-17-20(2)24(26(30)31-15-16-34(5,6)7)21(18-19)11-10-13-23-25(33-27(3,4)32-23)22(29)12-8-9-14-28/h8,12,17-18,22-23,25,28-29H,9-11,13-16H2,1-7H3/b12-8-/t22?,23-,25?/m0/s1
InChIKeyAJZWZBFMLTTWJQ-NMSACHEUSA-N
XLogP4.94
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.73
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-[3-[(4S)-5-[(Z,5S)-1-benzoyloxy-5-[(4-methoxyphenyl)methoxy]hex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate
CID 71100302
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
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-[(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
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-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
2-[(E)-3-[5-[(Z)-4-fluoro-1,5-dihydroxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoic acid
CID 58304448
2-trimethylsilylethyl 2-[(E,5S)-5-(2-hydroxypropan-2-yloxy)-6-oxohex-1-enyl]-4,6-dimethylbenzoate
CID 58304554
2-[(E)-3-[(4S,5R)-5-[(Z)-6-hydroxyhex-3-en-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-6-(methoxymethoxy)-4-(2-trimethylsilylethoxy)benzoic acid
CID 58305088
(3S)-1,1-dibromo-3-methylpent-1-ene;methane;2-trimethylsilylethyl 2-[(E)-3-[(4S)-2,2-dimethyl-5-[(4S)-4-methylhex-2-ynyl]-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate;2-trimethylsilylethyl 2-[(E)-3-[(4S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-4,6-dimethylbenzoate
CID 161299623
2-trimethylsilylethyl 2-[3-[(4S,5S)-5-[(1S,4S,5S)-1-benzoyloxy-4-methyl-5-tritiohexyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-6-(methoxymethoxy)-4-[(4-methoxyphenyl)methoxy]benzoate
CID 88933522

Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z)-1,5-dihydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate?
The IUPAC name of 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z)-1,5-dihydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate (CID 58305042) is 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z)-1,5-dihydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate.
What is the SMILES notation for 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z)-1,5-dihydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate?
The canonical SMILES for 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z)-1,5-dihydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate is Cc1cc(C)c(C(=O)OCC[Si](C)(C)C)c(CCC[C@@H]2OC(C)(C)OC2C(O)/C=C\CCO)c1.
What is the InChIKey of 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z)-1,5-dihydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate?
The InChIKey is AJZWZBFMLTTWJQ-NMSACHEUSA-N. The full InChI is InChI=1S/C27H44O6Si/c1-19-17-20(2)24(26(30)31-15-16-34(5,6)7)21(18-19)11-10-13-23-25(33-27(3,4)32-23)22(29)12-8-9-14-28/h8,12,17-18,22-23,25,28-29H,9-11,13-16H2,1-7H3/b12-8-/t22?,23-,25?/m0/s1.
What are the key properties of 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z)-1,5-dihydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate?
2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z)-1,5-dihydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate has a molecular weight of 492.73 g/mol, XLogP of 4.94, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 2-[3-[(4S)-5-[(Z)-1,5-dihydroxypent-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propyl]-4,6-dimethylbenzoate is sourced from PubChem (CID 58305042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).