(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one

C21H34O3Si — CID 11024873

IUPAC(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one
SMILESCC1=C[C@@H](O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3CCC[C@H]3[C@@]2(C)C1=O
InChIInChI=1S/C21H34O3Si/c1-13-11-17(22)16-12-18(24-25(6,7)20(2,3)4)14-9-8-10-15(14)21(16,5)19(13)23/h11,15-17,22H,8-10,12H2,1-7H3/t15-,16-,17-,21-/m1/s1
InChIKeyJUPYXNINBRAKMT-BZLDKRAPSA-N
MW362.59 g/mol
LogP4.98
Rot. Bonds2

About (5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one

(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one (PubChem CID 11024873) has the molecular formula C21H34O3Si and a molecular weight of 362.59 g/mol. Its IUPAC name is (5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one.

Molecular Properties

Compound Name(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one
PubChem CID11024873
Molecular FormulaC21H34O3Si
Molecular Weight362.59 g/mol
Exact Mass362.23
IUPAC Name(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one
SMILESCC1=C[C@@H](O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3CCC[C@H]3[C@@]2(C)C1=O
InChIInChI=1S/C21H34O3Si/c1-13-11-17(22)16-12-18(24-25(6,7)20(2,3)4)14-9-8-10-15(14)21(16,5)19(13)23/h11,15-17,22H,8-10,12H2,1-7H3/t15-,16-,17-,21-/m1/s1
InChIKeyJUPYXNINBRAKMT-BZLDKRAPSA-N
XLogP4.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.59
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[Tert-butyl(dimethyl)silyl]oxypentyl]-4-hydroxy-6-methylcyclohex-2-en-1-one
CID 52921111
(1R,2R,6S,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione
CID 11069801
(2Z,3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,5E)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxy-5-(hydroxymethylidene)-1-methylcyclohexyl]-2-(2-hydroxyethylidene)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-one
CID 174118609
(1R,2R,6R,7S,12S,16R)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4-dimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione
CID 10905871
(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
[(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-8,9a-dimethyl-9-oxo-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-6-yl] acetate
CID 10971485
(2R,6R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione
CID 11091332
(5aS,6S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one
CID 11132573
(5aS,6S,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one
CID 11142995
(1S,2S,5aS,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2-methoxy-8,9a-dimethyl-1-prop-1-en-2-yl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one
CID 11661988
(4S,4aR,8S,8aS)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-ethyl-4-hydroxy-4a,5,8,8a-tetrahydro-4H-naphthalen-1-one
CID 12044257
(1R,2R,6R,7S,12S,15S,16S)-9-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-2,4,15-trimethyl-13-oxatetracyclo[8.6.0.02,7.012,16]hexadeca-4,9-diene-3,14-dione
CID 15322056

Frequently Asked Questions

What is the IUPAC name of (5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one?
The IUPAC name of (5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one (CID 11024873) is (5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one.
What is the SMILES notation for (5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one?
The canonical SMILES for (5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one is CC1=C[C@@H](O)[C@H]2CC(O[Si](C)(C)C(C)(C)C)=C3CCC[C@H]3[C@@]2(C)C1=O.
What is the InChIKey of (5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one?
The InChIKey is JUPYXNINBRAKMT-BZLDKRAPSA-N. The full InChI is InChI=1S/C21H34O3Si/c1-13-11-17(22)16-12-18(24-25(6,7)20(2,3)4)14-9-8-10-15(14)21(16,5)19(13)23/h11,15-17,22H,8-10,12H2,1-7H3/t15-,16-,17-,21-/m1/s1.
What are the key properties of (5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one?
(5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one has a molecular weight of 362.59 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6R,9aR,9bR)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalen-9-one is sourced from PubChem (CID 11024873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).