(5aS,9R,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-1,4,5,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-one

C17H32O3Si — CID 10638888

IUPAC(5aS,9R,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-1,4,5,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@@]2(C)CCC(=O)OC[C@H]12
InChIInChI=1S/C17H32O3Si/c1-16(2,3)21(5,6)20-14-8-7-10-17(4)11-9-15(18)19-12-13(14)17/h13-14H,7-12H2,1-6H3/t13-,14-,17+/m1/s1
InChIKeyXZPMWQHKAGYXCG-CPUCHLNUSA-N
MW312.53 g/mol
LogP4.52
Rot. Bonds2

About (5aS,9R,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-1,4,5,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-one

(5aS,9R,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-1,4,5,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-one (PubChem CID 10638888) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is (5aS,9R,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-1,4,5,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-one.

Molecular Properties

Compound Name(5aS,9R,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-1,4,5,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-one
PubChem CID10638888
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name(5aS,9R,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-1,4,5,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-one
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@@]2(C)CCC(=O)OC[C@H]12
InChIInChI=1S/C17H32O3Si/c1-16(2,3)21(5,6)20-14-8-7-10-17(4)11-9-15(18)19-12-13(14)17/h13-14H,7-12H2,1-6H3/t13-,14-,17+/m1/s1
InChIKeyXZPMWQHKAGYXCG-CPUCHLNUSA-N
XLogP4.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5aS,9R,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-1,4,5,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-one with MolForge

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Related Compounds

methyl 3-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1,2-dimethyl-6-oxocyclohexyl]propanoate
CID 15299290
propan-2-yl (5S)-5-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]hexanoate
CID 67747457
ethyl 3-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]propanoate
CID 11428199
2,2-Dimethyl-4-(4-t-butyldimethylsilyloxybutyl)epsilon-caprolactone
CID 9996631
diethyl 5-[(1S,3aS,4R,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]nonanedioate
CID 57145949
(2,3,4,5,6-Pentamethylcyclohexyl) 11-[methoxy(dimethyl)silyl]undecanoate
CID 57731218
diethyl 5-[(1R,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]nonanedioate
CID 59238357
ethyl 2-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-methylpropanoate
CID 66888031
pentan-3-yl (4S)-4-[(1R,3aR,4R,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
CID 67659029
propan-2-yl 4-[(1R,3aR,4S,7aR)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]pentanoate
CID 67659101
Ethyl 4-triisopropylsilyloxycyclohexylpropionate
CID 68153770
Diethyl 5-[4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]nonanedioate
CID 68556475

Frequently Asked Questions

What is the IUPAC name of (5aS,9R,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-1,4,5,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-one?
The IUPAC name of (5aS,9R,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-1,4,5,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-one (CID 10638888) is (5aS,9R,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-1,4,5,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-one.
What is the SMILES notation for (5aS,9R,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-1,4,5,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-one?
The canonical SMILES for (5aS,9R,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-1,4,5,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-one is CC(C)(C)[Si](C)(C)O[C@@H]1CCC[C@@]2(C)CCC(=O)OC[C@H]12.
What is the InChIKey of (5aS,9R,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-1,4,5,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-one?
The InChIKey is XZPMWQHKAGYXCG-CPUCHLNUSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-16(2,3)21(5,6)20-14-8-7-10-17(4)11-9-15(18)19-12-13(14)17/h13-14H,7-12H2,1-6H3/t13-,14-,17+/m1/s1.
What are the key properties of (5aS,9R,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-1,4,5,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-one?
(5aS,9R,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-1,4,5,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-one has a molecular weight of 312.53 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,9R,9aR)-9-[tert-butyl(dimethyl)silyl]oxy-5a-methyl-1,4,5,6,7,8,9,9a-octahydrobenzo[c]oxepin-3-one is sourced from PubChem (CID 10638888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).