(3aS,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-3a,4,6,7,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-one

C19H30O2Si — CID 139252599

IUPAC(3aS,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-3a,4,6,7,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-one
SMILESCC(C)(C)[Si](C)(C)OC1=C2CCCC[C@H]2[C@@H]2C=CC(=O)[C@H]2C1
InChIInChI=1S/C19H30O2Si/c1-19(2,3)22(4,5)21-18-12-16-14(10-11-17(16)20)13-8-6-7-9-15(13)18/h10-11,13-14,16H,6-9,12H2,1-5H3/t13-,14-,16-/m0/s1
InChIKeyDUCLKBDIGFEFAR-DZKIICNBSA-N
MW318.53 g/mol
LogP5.23
Rot. Bonds2

About (3aS,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-3a,4,6,7,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-one

(3aS,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-3a,4,6,7,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-one (PubChem CID 139252599) has the molecular formula C19H30O2Si and a molecular weight of 318.53 g/mol. Its IUPAC name is (3aS,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-3a,4,6,7,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-one.

Molecular Properties

Compound Name(3aS,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-3a,4,6,7,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-one
PubChem CID139252599
Molecular FormulaC19H30O2Si
Molecular Weight318.53 g/mol
Exact Mass318.20
IUPAC Name(3aS,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-3a,4,6,7,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-one
SMILESCC(C)(C)[Si](C)(C)OC1=C2CCCC[C@H]2[C@@H]2C=CC(=O)[C@H]2C1
InChIInChI=1S/C19H30O2Si/c1-19(2,3)22(4,5)21-18-12-16-14(10-11-17(16)20)13-8-6-7-9-15(13)18/h10-11,13-14,16H,6-9,12H2,1-5H3/t13-,14-,16-/m0/s1
InChIKeyDUCLKBDIGFEFAR-DZKIICNBSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.53
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-3a,4,6,7,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-one with MolForge

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Related Compounds

(4aR,8aS)-2,3-dimethyl-6-tri(propan-2-yl)silyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
CID 16049975
(3aR,9aS,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,4,6,7,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-1-one
CID 44475636
(6R)-6-ethyl-6-triethylsilyloxytricyclo[6.2.1.02,7]undeca-4,9-dien-3-one
CID 134831967
(4aS,8aR,9aR)-3-trimethylsilyl-4,4a,5,8a,9,9a-hexahydro-1H-cyclopenta[b]naphthalene-2,6-dione
CID 134899107
2-[3-[Tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]cyclohexan-1-one
CID 164667305
Norgestrel, desacetylenyl-, 17-(tert.-butyldimetyhlsilyl) ether
CID 91744762
(2R)-2-[(1S,5R)-2-methyl-5-prop-1-en-2-yl-3-triethylsilyloxycyclohex-2-en-1-yl]cyclohexan-1-one
CID 125113916
6-[tert-butyl(dimethyl)silyl]oxy-3,4,4a,5-tetrahydro-2H-naphthalen-1-one
CID 100972471
2-Propan-2-yl-6-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
CID 10334544
2-Propan-2-yl-7-trimethylsilyloxy-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
CID 10379595
(5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-1,2,3,5,5a,9b-hexahydrocyclopenta[a]naphthalene-6,9-dione
CID 10948407
(4aR,4bS,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,10a-tetramethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one
CID 10971140

Frequently Asked Questions

What is the IUPAC name of (3aS,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-3a,4,6,7,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-one?
The IUPAC name of (3aS,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-3a,4,6,7,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-one (CID 139252599) is (3aS,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-3a,4,6,7,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-one.
What is the SMILES notation for (3aS,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-3a,4,6,7,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-one?
The canonical SMILES for (3aS,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-3a,4,6,7,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-one is CC(C)(C)[Si](C)(C)OC1=C2CCCC[C@H]2[C@@H]2C=CC(=O)[C@H]2C1.
What is the InChIKey of (3aS,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-3a,4,6,7,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-one?
The InChIKey is DUCLKBDIGFEFAR-DZKIICNBSA-N. The full InChI is InChI=1S/C19H30O2Si/c1-19(2,3)22(4,5)21-18-12-16-14(10-11-17(16)20)13-8-6-7-9-15(13)18/h10-11,13-14,16H,6-9,12H2,1-5H3/t13-,14-,16-/m0/s1.
What are the key properties of (3aS,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-3a,4,6,7,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-one?
(3aS,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-3a,4,6,7,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-one has a molecular weight of 318.53 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,9aS,9bS)-5-[tert-butyl(dimethyl)silyl]oxy-3a,4,6,7,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-3-one is sourced from PubChem (CID 139252599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).