(1S,2S,4S,6S,7S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-9-(4-methoxyphenyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one

C32H44O3Si — CID 67832484

IUPAC(1S,2S,4S,6S,7S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-9-(4-methoxyphenyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one
SMILESCOc1ccc([C@H]2C[C@@]3(C)[C@@H](C[C@H]4C[C@]43O[Si](C)(C)C(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C32H44O3Si/c1-30(2,3)36(6,7)35-32-18-22(32)17-28-26-14-10-21-16-23(33)11-15-25(21)29(26)27(19-31(28,32)4)20-8-12-24(34-5)13-9-20/h8-9,12-13,16,22,26-28H,10-11,14-15,17-19H2,1-7H3/t22-,26-,27+,28-,31-,32-/m0/s1
InChIKeyQCYYWKBMEAZIKA-GRDOFUHGSA-N
MW504.79 g/mol
LogP7.99
Rot. Bonds4

About (1S,2S,4S,6S,7S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-9-(4-methoxyphenyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one

(1S,2S,4S,6S,7S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-9-(4-methoxyphenyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one (PubChem CID 67832484) has the molecular formula C32H44O3Si and a molecular weight of 504.79 g/mol. Its IUPAC name is (1S,2S,4S,6S,7S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-9-(4-methoxyphenyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one.

Molecular Properties

Compound Name(1S,2S,4S,6S,7S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-9-(4-methoxyphenyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one
PubChem CID67832484
Molecular FormulaC32H44O3Si
Molecular Weight504.79 g/mol
Exact Mass504.31
IUPAC Name(1S,2S,4S,6S,7S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-9-(4-methoxyphenyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one
SMILESCOc1ccc([C@H]2C[C@@]3(C)[C@@H](C[C@H]4C[C@]43O[Si](C)(C)C(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIInChI=1S/C32H44O3Si/c1-30(2,3)36(6,7)35-32-18-22(32)17-28-26-14-10-21-16-23(33)11-15-25(21)29(26)27(19-31(28,32)4)20-8-12-24(34-5)13-9-20/h8-9,12-13,16,22,26-28H,10-11,14-15,17-19H2,1-7H3/t22-,26-,27+,28-,31-,32-/m0/s1
InChIKeyQCYYWKBMEAZIKA-GRDOFUHGSA-N
XLogP7.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.79
LogP ≤ 57.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,6S,7S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-9-(4-methoxyphenyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6S,7S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-9-(4-methoxyphenyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one?
The IUPAC name of (1S,2S,4S,6S,7S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-9-(4-methoxyphenyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one (CID 67832484) is (1S,2S,4S,6S,7S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-9-(4-methoxyphenyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one.
What is the SMILES notation for (1S,2S,4S,6S,7S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-9-(4-methoxyphenyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one?
The canonical SMILES for (1S,2S,4S,6S,7S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-9-(4-methoxyphenyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one is COc1ccc([C@H]2C[C@@]3(C)[C@@H](C[C@H]4C[C@]43O[Si](C)(C)C(C)(C)C)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1.
What is the InChIKey of (1S,2S,4S,6S,7S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-9-(4-methoxyphenyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one?
The InChIKey is QCYYWKBMEAZIKA-GRDOFUHGSA-N. The full InChI is InChI=1S/C32H44O3Si/c1-30(2,3)36(6,7)35-32-18-22(32)17-28-26-14-10-21-16-23(33)11-15-25(21)29(26)27(19-31(28,32)4)20-8-12-24(34-5)13-9-20/h8-9,12-13,16,22,26-28H,10-11,14-15,17-19H2,1-7H3/t22-,26-,27+,28-,31-,32-/m0/s1.
What are the key properties of (1S,2S,4S,6S,7S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-9-(4-methoxyphenyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one?
(1S,2S,4S,6S,7S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-9-(4-methoxyphenyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one has a molecular weight of 504.79 g/mol, XLogP of 7.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6S,7S,9R)-6-[tert-butyl(dimethyl)silyl]oxy-9-(4-methoxyphenyl)-7-methylpentacyclo[8.8.0.02,7.04,6.011,16]octadeca-10,15-dien-14-one is sourced from PubChem (CID 67832484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).