(3S,3aR,5R,9S,9aS)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-5-(4-methylpent-3-enyl)-2,3,3a,4,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-one

C26H48O2Si — CID 54577057

IUPAC(3S,3aR,5R,9S,9aS)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-5-(4-methylpent-3-enyl)-2,3,3a,4,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-one
SMILESCC(C)=CCC[C@]1(C)C[C@H]2[C@H](CC[C@@H]2C)[C@@H](CO[Si](C)(C)C(C)(C)C)CCC1=O
InChIInChI=1S/C26H48O2Si/c1-19(2)11-10-16-26(7)17-23-20(3)12-14-22(23)21(13-15-24(26)27)18-28-29(8,9)25(4,5)6/h11,20-23H,10,12-18H2,1-9H3/t20-,21+,22+,23+,26+/m0/s1
InChIKeyWQPBVRCMFKMSSL-UFEHMYJYSA-N
MW420.75 g/mol
LogP7.79
Rot. Bonds6

About (3S,3aR,5R,9S,9aS)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-5-(4-methylpent-3-enyl)-2,3,3a,4,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-one

(3S,3aR,5R,9S,9aS)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-5-(4-methylpent-3-enyl)-2,3,3a,4,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-one (PubChem CID 54577057) has the molecular formula C26H48O2Si and a molecular weight of 420.75 g/mol. Its IUPAC name is (3S,3aR,5R,9S,9aS)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-5-(4-methylpent-3-enyl)-2,3,3a,4,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-one.

Molecular Properties

Compound Name(3S,3aR,5R,9S,9aS)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-5-(4-methylpent-3-enyl)-2,3,3a,4,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-one
PubChem CID54577057
Molecular FormulaC26H48O2Si
Molecular Weight420.75 g/mol
Exact Mass420.34
IUPAC Name(3S,3aR,5R,9S,9aS)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-5-(4-methylpent-3-enyl)-2,3,3a,4,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-one
SMILESCC(C)=CCC[C@]1(C)C[C@H]2[C@H](CC[C@@H]2C)[C@@H](CO[Si](C)(C)C(C)(C)C)CCC1=O
InChIInChI=1S/C26H48O2Si/c1-19(2)11-10-16-26(7)17-23-20(3)12-14-22(23)21(13-15-24(26)27)18-28-29(8,9)25(4,5)6/h11,20-23H,10,12-18H2,1-9H3/t20-,21+,22+,23+,26+/m0/s1
InChIKeyWQPBVRCMFKMSSL-UFEHMYJYSA-N
XLogP7.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.75
LogP ≤ 57.79
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'}

Analyze (3S,3aR,5R,9S,9aS)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-5-(4-methylpent-3-enyl)-2,3,3a,4,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-one with MolForge

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Related Compounds

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[4-fluoro-1-[2-[(Z)-hept-2-enyl]-5-methyl-3-oxocyclopentyl]octan-3-yl]oxy-dimethylsilanylium
CID 91072701
(1R,3E,7E,11R)-4,8-dimethyl-13-tri(propan-2-yl)silyloxybicyclo[9.4.0]pentadeca-3,7,12-triene-1-carbaldehyde
CID 11697685
1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
CID 11703011
(1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 25112090
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CID 46837534
(1R,3aR,8Z,9aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3,3a,4,6,7,9a-hexahydro-1H-cyclopenta[8]annulen-5-one
CID 53472949
1-[(3aR,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,7,7a-tetrahydro-1H-inden-3a-yl]ethanone
CID 71518304
(2aR,4aS,7aS,7bR)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6,7b-trimethyl-1,2a,4a,5,7,7a-hexahydrocyclobuta[e]inden-2-one
CID 71682389
1-[2-[Tert-butyl(dimethyl)silyl]oxyethyl]-3-methylbicyclo[2.2.1]hept-2-en-7-one
CID 75628889
(3aS,7R,7aR)-3a-methyl-3-methylidene-7-[tri(propan-2-yl)silyloxymethyl]-1,2,7,7a-tetrahydroinden-4-one
CID 101777851
1-[(3aS,4R,7aS)-6-[tert-butyl(dimethyl)silyl]oxy-4,7a-dimethyl-2,3,4,7-tetrahydro-1H-inden-3a-yl]ethanone
CID 102511326

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5R,9S,9aS)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-5-(4-methylpent-3-enyl)-2,3,3a,4,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-one?
The IUPAC name of (3S,3aR,5R,9S,9aS)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-5-(4-methylpent-3-enyl)-2,3,3a,4,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-one (CID 54577057) is (3S,3aR,5R,9S,9aS)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-5-(4-methylpent-3-enyl)-2,3,3a,4,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-one.
What is the SMILES notation for (3S,3aR,5R,9S,9aS)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-5-(4-methylpent-3-enyl)-2,3,3a,4,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-one?
The canonical SMILES for (3S,3aR,5R,9S,9aS)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-5-(4-methylpent-3-enyl)-2,3,3a,4,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-one is CC(C)=CCC[C@]1(C)C[C@H]2[C@H](CC[C@@H]2C)[C@@H](CO[Si](C)(C)C(C)(C)C)CCC1=O.
What is the InChIKey of (3S,3aR,5R,9S,9aS)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-5-(4-methylpent-3-enyl)-2,3,3a,4,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-one?
The InChIKey is WQPBVRCMFKMSSL-UFEHMYJYSA-N. The full InChI is InChI=1S/C26H48O2Si/c1-19(2)11-10-16-26(7)17-23-20(3)12-14-22(23)21(13-15-24(26)27)18-28-29(8,9)25(4,5)6/h11,20-23H,10,12-18H2,1-9H3/t20-,21+,22+,23+,26+/m0/s1.
What are the key properties of (3S,3aR,5R,9S,9aS)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-5-(4-methylpent-3-enyl)-2,3,3a,4,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-one?
(3S,3aR,5R,9S,9aS)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-5-(4-methylpent-3-enyl)-2,3,3a,4,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-one has a molecular weight of 420.75 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5R,9S,9aS)-9-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethyl-5-(4-methylpent-3-enyl)-2,3,3a,4,7,8,9,9a-octahydro-1H-cyclopenta[8]annulen-6-one is sourced from PubChem (CID 54577057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).