1-[(1S,3S,3aR,3bS,6aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone

C22H36O2Si — CID 11210616

IUPAC1-[(1S,3S,3aR,3bS,6aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone
SMILESC=CC[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@H]3CC=C[C@H]3C[C@]12C(C)=O
InChIInChI=1S/C22H36O2Si/c1-8-10-17-13-19(24-25(6,7)21(3,4)5)20-18-12-9-11-16(18)14-22(17,20)15(2)23/h8-9,11,16-20H,1,10,12-14H2,2-7H3/t16-,17-,18-,19-,20-,22-/m0/s1
InChIKeyMBSOPVXZACMCKA-HVYFOGIKSA-N
MW360.61 g/mol
LogP5.76
Rot. Bonds5

About 1-[(1S,3S,3aR,3bS,6aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone

1-[(1S,3S,3aR,3bS,6aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone (PubChem CID 11210616) has the molecular formula C22H36O2Si and a molecular weight of 360.61 g/mol. Its IUPAC name is 1-[(1S,3S,3aR,3bS,6aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,3S,3aR,3bS,6aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone
PubChem CID11210616
Molecular FormulaC22H36O2Si
Molecular Weight360.61 g/mol
Exact Mass360.25
IUPAC Name1-[(1S,3S,3aR,3bS,6aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone
SMILESC=CC[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@H]3CC=C[C@H]3C[C@]12C(C)=O
InChIInChI=1S/C22H36O2Si/c1-8-10-17-13-19(24-25(6,7)21(3,4)5)20-18-12-9-11-16(18)14-22(17,20)15(2)23/h8-9,11,16-20H,1,10,12-14H2,2-7H3/t16-,17-,18-,19-,20-,22-/m0/s1
InChIKeyMBSOPVXZACMCKA-HVYFOGIKSA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 55.76
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

(3aS,3bR,4R,6aS,7S)-3a,5,5-trimethyl-4,7-bis(trimethylsilyloxy)-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalen-2-one
CID 10762366
(1S,3aR,5aS,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,5a,6-hexahydro-1H-cyclopenta[i]indene-4,7-dione
CID 10925261
1-[(1R,2S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]propan-2-one
CID 11301783
(1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 25112090
(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
(2R)-2-[2-[(1S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohex-3-en-1-one
CID 57413056
1-[(1S,3S,3aR,3bS,6aR,7aS)-3-hydroxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone
CID 101216580
(1S,3aR,7aR)-1-[tert-butyl(dimethyl)silyl]oxy-3a,5,5,7a-tetramethyl-2,3,6,7-tetrahydro-1H-cyclopenta[a]pentalen-4-one
CID 134865090
(1S,3S,5S,6R,8S,9S)-6-[tert-butyl(dimethyl)silyl]oxy-3-[(Z)-3-iodoprop-2-enyl]-5,8-dimethyl-9-propan-2-yltricyclo[6.3.0.01,5]undecan-4-one
CID 134932845
(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3R,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylhept-1-en-5-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 134939202
(1R,2S,5S,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxytricyclo[5.2.1.02,6]dec-8-en-3-one
CID 100914575
(3aS,4R,5R,6aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-[(E,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 11526258

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S,3aR,3bS,6aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone?
The IUPAC name of 1-[(1S,3S,3aR,3bS,6aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone (CID 11210616) is 1-[(1S,3S,3aR,3bS,6aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone.
What is the SMILES notation for 1-[(1S,3S,3aR,3bS,6aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone?
The canonical SMILES for 1-[(1S,3S,3aR,3bS,6aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone is C=CC[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2[C@H]3CC=C[C@H]3C[C@]12C(C)=O.
What is the InChIKey of 1-[(1S,3S,3aR,3bS,6aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone?
The InChIKey is MBSOPVXZACMCKA-HVYFOGIKSA-N. The full InChI is InChI=1S/C22H36O2Si/c1-8-10-17-13-19(24-25(6,7)21(3,4)5)20-18-12-9-11-16(18)14-22(17,20)15(2)23/h8-9,11,16-20H,1,10,12-14H2,2-7H3/t16-,17-,18-,19-,20-,22-/m0/s1.
What are the key properties of 1-[(1S,3S,3aR,3bS,6aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone?
1-[(1S,3S,3aR,3bS,6aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone has a molecular weight of 360.61 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S,3aR,3bS,6aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone is sourced from PubChem (CID 11210616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).