(3aS,6S,7aS)-3a-methyl-6-prop-1-en-2-yl-7a-[tri(propan-2-yl)silyloxymethyl]-3,5,6,7-tetrahydroinden-4-one

C23H40O2Si — CID 134945476

IUPAC(3aS,6S,7aS)-3a-methyl-6-prop-1-en-2-yl-7a-[tri(propan-2-yl)silyloxymethyl]-3,5,6,7-tetrahydroinden-4-one
SMILESC=C(C)[C@@H]1CC(=O)[C@@]2(C)CC=C[C@@]2(CO[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C23H40O2Si/c1-16(2)20-13-21(24)22(9)11-10-12-23(22,14-20)15-25-26(17(3)4,18(5)6)19(7)8/h10,12,17-20H,1,11,13-15H2,2-9H3/t20-,22-,23+/m1/s1
InChIKeyQCWVTETZKMUJQI-MZYLBHOOSA-N
MW376.66 g/mol
LogP6.69
Rot. Bonds7

About (3aS,6S,7aS)-3a-methyl-6-prop-1-en-2-yl-7a-[tri(propan-2-yl)silyloxymethyl]-3,5,6,7-tetrahydroinden-4-one

(3aS,6S,7aS)-3a-methyl-6-prop-1-en-2-yl-7a-[tri(propan-2-yl)silyloxymethyl]-3,5,6,7-tetrahydroinden-4-one (PubChem CID 134945476) has the molecular formula C23H40O2Si and a molecular weight of 376.66 g/mol. Its IUPAC name is (3aS,6S,7aS)-3a-methyl-6-prop-1-en-2-yl-7a-[tri(propan-2-yl)silyloxymethyl]-3,5,6,7-tetrahydroinden-4-one.

Molecular Properties

Compound Name(3aS,6S,7aS)-3a-methyl-6-prop-1-en-2-yl-7a-[tri(propan-2-yl)silyloxymethyl]-3,5,6,7-tetrahydroinden-4-one
PubChem CID134945476
Molecular FormulaC23H40O2Si
Molecular Weight376.66 g/mol
Exact Mass376.28
IUPAC Name(3aS,6S,7aS)-3a-methyl-6-prop-1-en-2-yl-7a-[tri(propan-2-yl)silyloxymethyl]-3,5,6,7-tetrahydroinden-4-one
SMILESC=C(C)[C@@H]1CC(=O)[C@@]2(C)CC=C[C@@]2(CO[Si](C(C)C)(C(C)C)C(C)C)C1
InChIInChI=1S/C23H40O2Si/c1-16(2)20-13-21(24)22(9)11-10-12-23(22,14-20)15-25-26(17(3)4,18(5)6)19(7)8/h10,12,17-20H,1,11,13-15H2,2-9H3/t20-,22-,23+/m1/s1
InChIKeyQCWVTETZKMUJQI-MZYLBHOOSA-N
XLogP6.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.66
LogP ≤ 56.69
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'}

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Related Compounds

Dehydroepiandrosterone, (E)-, TBDMS derivative
CID 524940
(1S,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one
CID 127041220
(3S,8R,9S,10R,13S,14S)-3-((tert-butyldimethylsilyl)oxy)-10,13-dimethyl-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydro-17H-cyclopenta[a]phenanthren-17-one
CID 10993121
(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one
CID 12149919
(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-one
CID 58711010
3beta-Allyldimethylsilyloxypregn-5-en-20-one
CID 91744201
(8R,9S,10R,13S,14S)-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 11373042
(4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59214813
cis-(2R,4R)-3,3-dimethyl-4-(3-methylbut-2-enyl)-2-[(1R)-2-methyl-1-tri(propan-2-yl)silyloxypropyl]cyclohexan-1-one
CID 11683250
3b-(t-Butyldimethylsilyloxy)-15b-(4-pentenyl)androst-5-en-17-one
CID 12149921
11-[[Tert-butyl(dimethyl)silyl]oxymethyl]-1,4,4-trimethyltricyclo[5.2.2.02,6]undec-10-en-8-one
CID 78148806
(8R,9R,10S,13S,14S)-10-[[tert-butyl(dimethyl)silyl]oxymethyl]-13-methyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 91433127

Frequently Asked Questions

What is the IUPAC name of (3aS,6S,7aS)-3a-methyl-6-prop-1-en-2-yl-7a-[tri(propan-2-yl)silyloxymethyl]-3,5,6,7-tetrahydroinden-4-one?
The IUPAC name of (3aS,6S,7aS)-3a-methyl-6-prop-1-en-2-yl-7a-[tri(propan-2-yl)silyloxymethyl]-3,5,6,7-tetrahydroinden-4-one (CID 134945476) is (3aS,6S,7aS)-3a-methyl-6-prop-1-en-2-yl-7a-[tri(propan-2-yl)silyloxymethyl]-3,5,6,7-tetrahydroinden-4-one.
What is the SMILES notation for (3aS,6S,7aS)-3a-methyl-6-prop-1-en-2-yl-7a-[tri(propan-2-yl)silyloxymethyl]-3,5,6,7-tetrahydroinden-4-one?
The canonical SMILES for (3aS,6S,7aS)-3a-methyl-6-prop-1-en-2-yl-7a-[tri(propan-2-yl)silyloxymethyl]-3,5,6,7-tetrahydroinden-4-one is C=C(C)[C@@H]1CC(=O)[C@@]2(C)CC=C[C@@]2(CO[Si](C(C)C)(C(C)C)C(C)C)C1.
What is the InChIKey of (3aS,6S,7aS)-3a-methyl-6-prop-1-en-2-yl-7a-[tri(propan-2-yl)silyloxymethyl]-3,5,6,7-tetrahydroinden-4-one?
The InChIKey is QCWVTETZKMUJQI-MZYLBHOOSA-N. The full InChI is InChI=1S/C23H40O2Si/c1-16(2)20-13-21(24)22(9)11-10-12-23(22,14-20)15-25-26(17(3)4,18(5)6)19(7)8/h10,12,17-20H,1,11,13-15H2,2-9H3/t20-,22-,23+/m1/s1.
What are the key properties of (3aS,6S,7aS)-3a-methyl-6-prop-1-en-2-yl-7a-[tri(propan-2-yl)silyloxymethyl]-3,5,6,7-tetrahydroinden-4-one?
(3aS,6S,7aS)-3a-methyl-6-prop-1-en-2-yl-7a-[tri(propan-2-yl)silyloxymethyl]-3,5,6,7-tetrahydroinden-4-one has a molecular weight of 376.66 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,7aS)-3a-methyl-6-prop-1-en-2-yl-7a-[tri(propan-2-yl)silyloxymethyl]-3,5,6,7-tetrahydroinden-4-one is sourced from PubChem (CID 134945476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).