tert-butyl-[[(1R,3S,5R,6E,7S,10S,11R,14S)-7,11-dimethyl-6-(5-methylhexylidene)-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl]oxy]-dimethylsilane

C32H54O2Si — CID 139263508

IUPACtert-butyl-[[(1R,3S,5R,6E,7S,10S,11R,14S)-7,11-dimethyl-6-(5-methylhexylidene)-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl]oxy]-dimethylsilane
SMILESCC(C)CCC/C=C1/[C@H]2OC2C2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H54O2Si/c1-21(2)12-10-11-13-26-28-29(33-28)27-24-15-14-22-20-23(34-35(8,9)30(3,4)5)16-18-31(22,6)25(24)17-19-32(26,27)7/h13-14,21,23-25,27-29H,10-12,15-20H2,1-9H3/b26-13-/t23-,24+,25-,27?,28+,29?,31-,32+/m0/s1
InChIKeyPBIIAPLCHOBQSS-LBZSFTFRSA-N
MW498.87 g/mol
LogP9.08
Rot. Bonds6

About tert-butyl-[[(1R,3S,5R,6E,7S,10S,11R,14S)-7,11-dimethyl-6-(5-methylhexylidene)-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl]oxy]-dimethylsilane

tert-butyl-[[(1R,3S,5R,6E,7S,10S,11R,14S)-7,11-dimethyl-6-(5-methylhexylidene)-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl]oxy]-dimethylsilane (PubChem CID 139263508) has the molecular formula C32H54O2Si and a molecular weight of 498.87 g/mol. Its IUPAC name is tert-butyl-[[(1R,3S,5R,6E,7S,10S,11R,14S)-7,11-dimethyl-6-(5-methylhexylidene)-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl]oxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[(1R,3S,5R,6E,7S,10S,11R,14S)-7,11-dimethyl-6-(5-methylhexylidene)-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl]oxy]-dimethylsilane
PubChem CID139263508
Molecular FormulaC32H54O2Si
Molecular Weight498.87 g/mol
Exact Mass498.39
IUPAC Nametert-butyl-[[(1R,3S,5R,6E,7S,10S,11R,14S)-7,11-dimethyl-6-(5-methylhexylidene)-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl]oxy]-dimethylsilane
SMILESCC(C)CCC/C=C1/[C@H]2OC2C2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H54O2Si/c1-21(2)12-10-11-13-26-28-29(33-28)27-24-15-14-22-20-23(34-35(8,9)30(3,4)5)16-18-31(22,6)25(24)17-19-32(26,27)7/h13-14,21,23-25,27-29H,10-12,15-20H2,1-9H3/b26-13-/t23-,24+,25-,27?,28+,29?,31-,32+/m0/s1
InChIKeyPBIIAPLCHOBQSS-LBZSFTFRSA-N
XLogP9.08
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.87
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze tert-butyl-[[(1R,3S,5R,6E,7S,10S,11R,14S)-7,11-dimethyl-6-(5-methylhexylidene)-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl]oxy]-dimethylsilane with MolForge

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Related Compounds

4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanal
CID 21017718
(8S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 134969192
tert-butyl-[[(3S,10R,13R)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 71506213
(4aS,4bR,8S,10aR,10bS,12aS)-8-[tert-butyl(dimethyl)silyl]oxy-10a,12a-dimethyl-3,4,4a,4b,5,7,8,9,10,10b,11,12-dodecahydro-1H-naphtho[2,1-f]quinolin-2-one
CID 102254868
[(3S,8S,9S,10R,13R,14S,17R)-17-[(2S)-but-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
CID 89249828
(2R)-2-[(3S,8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanal
CID 25057172
tert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(Z,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 171394394
(2Z)-2-[(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-2-fluoroethanol
CID 59899119
tert-butyl-[[(3S,8R,9S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-ethynyl-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy]-dimethylsilane
CID 22799610
[(3R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-trimethylsilane
CID 22211625
(3S,10R,13S,17R)-17-[(2R)-but-3-en-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
CID 89081978
tert-butyl-[[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-diphenylsilane
CID 102085635

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(1R,3S,5R,6E,7S,10S,11R,14S)-7,11-dimethyl-6-(5-methylhexylidene)-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl]oxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[(1R,3S,5R,6E,7S,10S,11R,14S)-7,11-dimethyl-6-(5-methylhexylidene)-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl]oxy]-dimethylsilane (CID 139263508) is tert-butyl-[[(1R,3S,5R,6E,7S,10S,11R,14S)-7,11-dimethyl-6-(5-methylhexylidene)-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl]oxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[(1R,3S,5R,6E,7S,10S,11R,14S)-7,11-dimethyl-6-(5-methylhexylidene)-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl]oxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[(1R,3S,5R,6E,7S,10S,11R,14S)-7,11-dimethyl-6-(5-methylhexylidene)-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl]oxy]-dimethylsilane is CC(C)CCC/C=C1/[C@H]2OC2C2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of tert-butyl-[[(1R,3S,5R,6E,7S,10S,11R,14S)-7,11-dimethyl-6-(5-methylhexylidene)-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl]oxy]-dimethylsilane?
The InChIKey is PBIIAPLCHOBQSS-LBZSFTFRSA-N. The full InChI is InChI=1S/C32H54O2Si/c1-21(2)12-10-11-13-26-28-29(33-28)27-24-15-14-22-20-23(34-35(8,9)30(3,4)5)16-18-31(22,6)25(24)17-19-32(26,27)7/h13-14,21,23-25,27-29H,10-12,15-20H2,1-9H3/b26-13-/t23-,24+,25-,27?,28+,29?,31-,32+/m0/s1.
What are the key properties of tert-butyl-[[(1R,3S,5R,6E,7S,10S,11R,14S)-7,11-dimethyl-6-(5-methylhexylidene)-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl]oxy]-dimethylsilane?
tert-butyl-[[(1R,3S,5R,6E,7S,10S,11R,14S)-7,11-dimethyl-6-(5-methylhexylidene)-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl]oxy]-dimethylsilane has a molecular weight of 498.87 g/mol, XLogP of 9.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(1R,3S,5R,6E,7S,10S,11R,14S)-7,11-dimethyl-6-(5-methylhexylidene)-4-oxapentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-en-14-yl]oxy]-dimethylsilane is sourced from PubChem (CID 139263508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).