(4S,6R)-4-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one

C45H68O7Si2 — CID 10557172

IUPAC(4S,6R)-4-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one
SMILESCO[C@@H]1C[C@H](/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]2C[C@]3(C=CC(=O)CO3)OC(C)(C)O2)CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C45H68O7Si2/c1-32(41(51-53(12,13)42(3,4)5)33(2)40-30-45(52-44(9,10)49-40)27-26-35(46)31-48-45)28-34-24-25-38(39(29-34)47-11)50-54(43(6,7)8,36-20-16-14-17-21-36)37-22-18-15-19-23-37/h14-23,26-28,33-34,38-41H,24-25,29-31H2,1-13H3/b32-28+/t33-,34+,38-,39-,40+,41-,45+/m1/s1
InChIKeyRGVNLSNHTPGALC-JIGQNOSTSA-N
MW777.20 g/mol
LogP9.11
Rot. Bonds11

About (4S,6R)-4-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one

(4S,6R)-4-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one (PubChem CID 10557172) has the molecular formula C45H68O7Si2 and a molecular weight of 777.20 g/mol. Its IUPAC name is (4S,6R)-4-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one.

Molecular Properties

Compound Name(4S,6R)-4-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one
PubChem CID10557172
Molecular FormulaC45H68O7Si2
Molecular Weight777.20 g/mol
Exact Mass776.45
IUPAC Name(4S,6R)-4-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one
SMILESCO[C@@H]1C[C@H](/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]2C[C@]3(C=CC(=O)CO3)OC(C)(C)O2)CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C45H68O7Si2/c1-32(41(51-53(12,13)42(3,4)5)33(2)40-30-45(52-44(9,10)49-40)27-26-35(46)31-48-45)28-34-24-25-38(39(29-34)47-11)50-54(43(6,7)8,36-20-16-14-17-21-36)37-22-18-15-19-23-37/h14-23,26-28,33-34,38-41H,24-25,29-31H2,1-13H3/b32-28+/t33-,34+,38-,39-,40+,41-,45+/m1/s1
InChIKeyRGVNLSNHTPGALC-JIGQNOSTSA-N
XLogP9.11
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.20
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S,6R)-4-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one with MolForge

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Launch Full Analysis

Related Compounds

1-O-tert-butyl 2-O-[(E,3S,4R)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-[(4S,6R)-11-[(E,4S,6S)-6-[(2R,3S,5R)-6-[(1S)-1,2-dihydroxyethyl]-3-methoxy-5-methyloxan-2-yl]-6-methoxy-2,4-dimethylhex-1-enyl]-2,2-dimethyl-9-oxo-1,3,7-trioxaspiro[5.5]undec-10-en-4-yl]-2-methylpent-1-en-3-yl] piperidine-1,2-dicarboxylate
CID 134901609
ethyl (4R,5S,6R,8S,9R)-9-[(E,1S,3S)-6-[(4S,6R,9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-4-[(E,2S)-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-3-hydroxy-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undecan-11-yl]-1-methoxy-3,5-dimethylhex-5-enyl]-8-methoxy-2,2,6-trimethyl-1,3,10-trioxaspiro[4.5]decane-4-carboxylate
CID 11136992
(1R,6R,7E,10S,12S,13R,14S,16R,17R,25S,28S,29R,30S)-28-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-12,14-dimethoxy-8,10,16,29,32,32-hexamethyl-2,27,31,33,35-pentaoxa-20-azapentacyclo[28.3.1.113,17.01,6.020,25]pentatriacont-7-ene-4,18,19,26-tetrone
CID 10582036
(1S,2R,3S,4S,6S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-6-(2-methyloxiran-2-yl)cyclohexan-1-ol
CID 11467037
(1R,4S,6R,7Z,10S,12S,13R,14S,16R,17E,25S,28S,29R,30S)-28-[(E)-1-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]prop-1-en-2-yl]-4-iodo-12,14-dimethoxy-8,10,16,29,32,32-hexamethyl-18-triethylsilyloxy-2,27,31,33,35-pentaoxa-20-azapentacyclo[28.3.1.113,17.01,6.020,25]pentatriaconta-7,17-diene-19,26-dione
CID 22836780
[(1R,3R,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[tert-butyl(diphenyl)silyl]oxy-2-methylidenecyclopentyl] formate
CID 56655331
1-O-[(1R,2R,4R)-4-[2-[(1R,9S,12S,13S,14S,21S,23S,24R,25S,27R)-14-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-23,25-dimethoxy-13,19,21,27-tetramethyl-2,3,10,16-tetraoxo-17-prop-2-enyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-17-en-12-yl]prop-1-enyl]-2-methoxycyclohexyl] 8-O-[tert-butyl(diphenyl)silyl] octanedioate
CID 91010188
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 170904665
(2R)-2-[tert-butyl(diphenyl)silyl]oxy-5-methylcyclopentane-1-carboxylic acid
CID 153312960
(4R)-4-[(1S,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-2-methylpropyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 164670630
(1R)-1-[(4R,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-[(4R,6S)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]propan-1-ol
CID 11735255
(3aS,6R,6aS)-3a-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-6-carboxylic acid
CID 15343718

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-4-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one?
The IUPAC name of (4S,6R)-4-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one (CID 10557172) is (4S,6R)-4-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one.
What is the SMILES notation for (4S,6R)-4-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one?
The canonical SMILES for (4S,6R)-4-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one is CO[C@@H]1C[C@H](/C=C(\C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H]2C[C@]3(C=CC(=O)CO3)OC(C)(C)O2)CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4S,6R)-4-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one?
The InChIKey is RGVNLSNHTPGALC-JIGQNOSTSA-N. The full InChI is InChI=1S/C45H68O7Si2/c1-32(41(51-53(12,13)42(3,4)5)33(2)40-30-45(52-44(9,10)49-40)27-26-35(46)31-48-45)28-34-24-25-38(39(29-34)47-11)50-54(43(6,7)8,36-20-16-14-17-21-36)37-22-18-15-19-23-37/h14-23,26-28,33-34,38-41H,24-25,29-31H2,1-13H3/b32-28+/t33-,34+,38-,39-,40+,41-,45+/m1/s1.
What are the key properties of (4S,6R)-4-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one?
(4S,6R)-4-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one has a molecular weight of 777.20 g/mol, XLogP of 9.11, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-4-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1R,3R,4R)-4-[tert-butyl(diphenyl)silyl]oxy-3-methoxycyclohexyl]-4-methylpent-4-en-2-yl]-2,2-dimethyl-1,3,7-trioxaspiro[5.5]undec-10-en-9-one is sourced from PubChem (CID 10557172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).