[(2R,5S,7R,9S,15R,16R)-15-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane

C32H56O2Si — CID 91749462

IUPAC[(2R,5S,7R,9S,15R,16R)-15-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane
SMILESCC[C@H](/C=C/[C@@H](C)[C@H]1CCC2C3C[C@@H]4O[C@@]45C[C@@H](O[Si](C)(C)C)CC[C@]5(C)C3CC[C@@]21C)C(C)C
InChIInChI=1S/C32H56O2Si/c1-10-23(21(2)3)12-11-22(4)26-13-14-27-25-19-29-32(33-29)20-24(34-35(7,8)9)15-18-31(32,6)28(25)16-17-30(26,27)5/h11-12,21-29H,10,13-20H2,1-9H3/b12-11+/t22-,23-,24+,25?,26-,27?,28?,29+,30-,31-,32+/m1/s1
InChIKeyCBLBSCDLFZTIRL-JDZZQNPKSA-N
MW500.88 g/mol
LogP8.87
Rot. Bonds7

About [(2R,5S,7R,9S,15R,16R)-15-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane

[(2R,5S,7R,9S,15R,16R)-15-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane (PubChem CID 91749462) has the molecular formula C32H56O2Si and a molecular weight of 500.88 g/mol. Its IUPAC name is [(2R,5S,7R,9S,15R,16R)-15-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(2R,5S,7R,9S,15R,16R)-15-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane
PubChem CID91749462
Molecular FormulaC32H56O2Si
Molecular Weight500.88 g/mol
Exact Mass500.40
IUPAC Name[(2R,5S,7R,9S,15R,16R)-15-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane
SMILESCC[C@H](/C=C/[C@@H](C)[C@H]1CCC2C3C[C@@H]4O[C@@]45C[C@@H](O[Si](C)(C)C)CC[C@]5(C)C3CC[C@@]21C)C(C)C
InChIInChI=1S/C32H56O2Si/c1-10-23(21(2)3)12-11-22(4)26-13-14-27-25-19-29-32(33-29)20-24(34-35(7,8)9)15-18-31(32,6)28(25)16-17-30(26,27)5/h11-12,21-29H,10,13-20H2,1-9H3/b12-11+/t22-,23-,24+,25?,26-,27?,28?,29+,30-,31-,32+/m1/s1
InChIKeyCBLBSCDLFZTIRL-JDZZQNPKSA-N
XLogP8.87
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.88
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2R,5S,7R,9S,15R,16R)-15-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane with MolForge

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Related Compounds

[(5S,7S,9R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane
CID 91747705
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-15-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 10549741
[(3R,8R,9R,10S,13R,14R,17R)-17-[(Z,2S,5S)-5-ethyl-6-methylhept-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-trimethylsilane
CID 163191315
15-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 5367750
(1S,2R,5R,7R,9S,11S,12S,15R,16R)-5-methoxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecane
CID 99600503
[(8S,9S,10R,13R,14S,17R)-5-chloro-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 20831064
[(1S,2R,5S,7S,9R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] formate
CID 14331625
(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-ol
CID 139905715
(1S,2R,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 10764968
(2R,16R)-2,16-dimethyl-15-[(2S)-1-[(2R)-oxiran-2-yl]propan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 59962593
(3S,5R,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 15488956
[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162928945

Frequently Asked Questions

What is the IUPAC name of [(2R,5S,7R,9S,15R,16R)-15-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane?
The IUPAC name of [(2R,5S,7R,9S,15R,16R)-15-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane (CID 91749462) is [(2R,5S,7R,9S,15R,16R)-15-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane.
What is the SMILES notation for [(2R,5S,7R,9S,15R,16R)-15-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane?
The canonical SMILES for [(2R,5S,7R,9S,15R,16R)-15-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane is CC[C@H](/C=C/[C@@H](C)[C@H]1CCC2C3C[C@@H]4O[C@@]45C[C@@H](O[Si](C)(C)C)CC[C@]5(C)C3CC[C@@]21C)C(C)C.
What is the InChIKey of [(2R,5S,7R,9S,15R,16R)-15-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane?
The InChIKey is CBLBSCDLFZTIRL-JDZZQNPKSA-N. The full InChI is InChI=1S/C32H56O2Si/c1-10-23(21(2)3)12-11-22(4)26-13-14-27-25-19-29-32(33-29)20-24(34-35(7,8)9)15-18-31(32,6)28(25)16-17-30(26,27)5/h11-12,21-29H,10,13-20H2,1-9H3/b12-11+/t22-,23-,24+,25?,26-,27?,28?,29+,30-,31-,32+/m1/s1.
What are the key properties of [(2R,5S,7R,9S,15R,16R)-15-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane?
[(2R,5S,7R,9S,15R,16R)-15-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane has a molecular weight of 500.88 g/mol, XLogP of 8.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S,7R,9S,15R,16R)-15-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl]oxy-trimethylsilane is sourced from PubChem (CID 91749462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).