(4R,8E,10S,11R,12E,14R,15R)-15-[(E,2R)-hept-3-en-2-yl]-4,11,14-trimethyl-5-methylidene-10-(2-trimethylsilylethoxymethoxy)-1-oxacyclopentadeca-8,12-dien-2-one

C31H54O4Si — CID 134980371

IUPAC(4R,8E,10S,11R,12E,14R,15R)-15-[(E,2R)-hept-3-en-2-yl]-4,11,14-trimethyl-5-methylidene-10-(2-trimethylsilylethoxymethoxy)-1-oxacyclopentadeca-8,12-dien-2-one
SMILESC=C1CC/C=C/[C@H](OCOCC[Si](C)(C)C)[C@H](C)/C=C/[C@@H](C)[C@@H]([C@H](C)/C=C/CCC)OC(=O)C[C@H]1C
InChIInChI=1S/C31H54O4Si/c1-10-11-12-16-26(4)31-27(5)19-18-25(3)29(34-23-33-20-21-36(7,8)9)17-14-13-15-24(2)28(6)22-30(32)35-31/h12,14,16-19,25-29,31H,2,10-11,13,15,20-23H2,1,3-9H3/b16-12+,17-14+,19-18+/t25-,26-,27-,28-,29+,31-/m1/s1
InChIKeyVHJSCFUFPPGAJM-QXHRQTNOSA-N
MW518.86 g/mol
LogP8.35
Rot. Bonds10

About (4R,8E,10S,11R,12E,14R,15R)-15-[(E,2R)-hept-3-en-2-yl]-4,11,14-trimethyl-5-methylidene-10-(2-trimethylsilylethoxymethoxy)-1-oxacyclopentadeca-8,12-dien-2-one

(4R,8E,10S,11R,12E,14R,15R)-15-[(E,2R)-hept-3-en-2-yl]-4,11,14-trimethyl-5-methylidene-10-(2-trimethylsilylethoxymethoxy)-1-oxacyclopentadeca-8,12-dien-2-one (PubChem CID 134980371) has the molecular formula C31H54O4Si and a molecular weight of 518.86 g/mol. Its IUPAC name is (4R,8E,10S,11R,12E,14R,15R)-15-[(E,2R)-hept-3-en-2-yl]-4,11,14-trimethyl-5-methylidene-10-(2-trimethylsilylethoxymethoxy)-1-oxacyclopentadeca-8,12-dien-2-one.

Molecular Properties

Compound Name(4R,8E,10S,11R,12E,14R,15R)-15-[(E,2R)-hept-3-en-2-yl]-4,11,14-trimethyl-5-methylidene-10-(2-trimethylsilylethoxymethoxy)-1-oxacyclopentadeca-8,12-dien-2-one
PubChem CID134980371
Molecular FormulaC31H54O4Si
Molecular Weight518.86 g/mol
Exact Mass518.38
IUPAC Name(4R,8E,10S,11R,12E,14R,15R)-15-[(E,2R)-hept-3-en-2-yl]-4,11,14-trimethyl-5-methylidene-10-(2-trimethylsilylethoxymethoxy)-1-oxacyclopentadeca-8,12-dien-2-one
SMILESC=C1CC/C=C/[C@H](OCOCC[Si](C)(C)C)[C@H](C)/C=C/[C@@H](C)[C@@H]([C@H](C)/C=C/CCC)OC(=O)C[C@H]1C
InChIInChI=1S/C31H54O4Si/c1-10-11-12-16-26(4)31-27(5)19-18-25(3)29(34-23-33-20-21-36(7,8)9)17-14-13-15-24(2)28(6)22-30(32)35-31/h12,14,16-19,25-29,31H,2,10-11,13,15,20-23H2,1,3-9H3/b16-12+,17-14+,19-18+/t25-,26-,27-,28-,29+,31-/m1/s1
InChIKeyVHJSCFUFPPGAJM-QXHRQTNOSA-N
XLogP8.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.86
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,8E,10S,11R,12E,14R,15R)-15-[(E,2R)-hept-3-en-2-yl]-4,11,14-trimethyl-5-methylidene-10-(2-trimethylsilylethoxymethoxy)-1-oxacyclopentadeca-8,12-dien-2-one with MolForge

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Related Compounds

[(2Z,4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate
CID 11396164
(3S)-3-[(E)-2-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethenyl]heptanoic acid
CID 21363981
[(3R,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate
CID 58488356
[(3S,4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate
CID 58488364
(7E,9S,10S,11R,12Z)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-dien-2-one
CID 58811382
[(3S,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate
CID 58811385
(7E,9S,10S,12Z)-10-[tert-butyl(dimethyl)silyl]oxy-9-methoxy-11,13-dimethyl-1-oxacyclotetradeca-7,12-dien-2-one
CID 67991339
methyl (4R,5R)-4-(1-ethoxyethoxy)-5-[8-(1-ethoxyethoxy)oct-1-enyl]-2-trimethylsilyloxycyclopentene-1-carboxylate
CID 70604318
[(3R,4Z,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate
CID 87141526
[(2Z,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate
CID 88544732
[(4Z,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2,4,6-trimethyldeca-4,9-dien-3-yl] hept-6-enoate
CID 88544737
[(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-2,4-dimethylocta-2,7-dienyl] hept-6-enoate
CID 90689462

Frequently Asked Questions

What is the IUPAC name of (4R,8E,10S,11R,12E,14R,15R)-15-[(E,2R)-hept-3-en-2-yl]-4,11,14-trimethyl-5-methylidene-10-(2-trimethylsilylethoxymethoxy)-1-oxacyclopentadeca-8,12-dien-2-one?
The IUPAC name of (4R,8E,10S,11R,12E,14R,15R)-15-[(E,2R)-hept-3-en-2-yl]-4,11,14-trimethyl-5-methylidene-10-(2-trimethylsilylethoxymethoxy)-1-oxacyclopentadeca-8,12-dien-2-one (CID 134980371) is (4R,8E,10S,11R,12E,14R,15R)-15-[(E,2R)-hept-3-en-2-yl]-4,11,14-trimethyl-5-methylidene-10-(2-trimethylsilylethoxymethoxy)-1-oxacyclopentadeca-8,12-dien-2-one.
What is the SMILES notation for (4R,8E,10S,11R,12E,14R,15R)-15-[(E,2R)-hept-3-en-2-yl]-4,11,14-trimethyl-5-methylidene-10-(2-trimethylsilylethoxymethoxy)-1-oxacyclopentadeca-8,12-dien-2-one?
The canonical SMILES for (4R,8E,10S,11R,12E,14R,15R)-15-[(E,2R)-hept-3-en-2-yl]-4,11,14-trimethyl-5-methylidene-10-(2-trimethylsilylethoxymethoxy)-1-oxacyclopentadeca-8,12-dien-2-one is C=C1CC/C=C/[C@H](OCOCC[Si](C)(C)C)[C@H](C)/C=C/[C@@H](C)[C@@H]([C@H](C)/C=C/CCC)OC(=O)C[C@H]1C.
What is the InChIKey of (4R,8E,10S,11R,12E,14R,15R)-15-[(E,2R)-hept-3-en-2-yl]-4,11,14-trimethyl-5-methylidene-10-(2-trimethylsilylethoxymethoxy)-1-oxacyclopentadeca-8,12-dien-2-one?
The InChIKey is VHJSCFUFPPGAJM-QXHRQTNOSA-N. The full InChI is InChI=1S/C31H54O4Si/c1-10-11-12-16-26(4)31-27(5)19-18-25(3)29(34-23-33-20-21-36(7,8)9)17-14-13-15-24(2)28(6)22-30(32)35-31/h12,14,16-19,25-29,31H,2,10-11,13,15,20-23H2,1,3-9H3/b16-12+,17-14+,19-18+/t25-,26-,27-,28-,29+,31-/m1/s1.
What are the key properties of (4R,8E,10S,11R,12E,14R,15R)-15-[(E,2R)-hept-3-en-2-yl]-4,11,14-trimethyl-5-methylidene-10-(2-trimethylsilylethoxymethoxy)-1-oxacyclopentadeca-8,12-dien-2-one?
(4R,8E,10S,11R,12E,14R,15R)-15-[(E,2R)-hept-3-en-2-yl]-4,11,14-trimethyl-5-methylidene-10-(2-trimethylsilylethoxymethoxy)-1-oxacyclopentadeca-8,12-dien-2-one has a molecular weight of 518.86 g/mol, XLogP of 8.35, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8E,10S,11R,12E,14R,15R)-15-[(E,2R)-hept-3-en-2-yl]-4,11,14-trimethyl-5-methylidene-10-(2-trimethylsilylethoxymethoxy)-1-oxacyclopentadeca-8,12-dien-2-one is sourced from PubChem (CID 134980371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).