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

C16H22O2 — CID 101216580

IUPAC1-[(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
SMILESC=CC[C@H]1C[C@H](O)[C@@H]2[C@H]3CC=C[C@H]3C[C@]12C(C)=O
InChIInChI=1S/C16H22O2/c1-3-5-12-8-14(18)15-13-7-4-6-11(13)9-16(12,15)10(2)17/h3-4,6,11-15,18H,1,5,7-9H2,2H3/t11-,12-,13-,14-,15-,16-/m0/s1
InChIKeyVRPXDJBQBWKKTR-QNILMXGZSA-N
MW246.35 g/mol
LogP2.73
Rot. Bonds3

About 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

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 (PubChem CID 101216580) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID101216580
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-[(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
SMILESC=CC[C@H]1C[C@H](O)[C@@H]2[C@H]3CC=C[C@H]3C[C@]12C(C)=O
InChIInChI=1S/C16H22O2/c1-3-5-12-8-14(18)15-13-7-4-6-11(13)9-16(12,15)10(2)17/h3-4,6,11-15,18H,1,5,7-9H2,2H3/t11-,12-,13-,14-,15-,16-/m0/s1
InChIKeyVRPXDJBQBWKKTR-QNILMXGZSA-N
XLogP2.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 44559172
Cucumin F
CID 10752178
Hirsutenol B
CID 11021310
Hirsutenol C
CID 21672080
Anhydroarthrosporone
CID 156583105
Conidiogenone G
CID 25223314
(1R,3aS,4R,5R,6aS)-5-hydroxy-1,4-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90682016
(1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90682017
Phomalairdenone C
CID 21668643
Conidiogenone F
CID 25223313
Conidiogenone E
CID 25223317
6-(Hydroxymethyl)-6,8-dimethyltricyclo[6.3.0.01,5]undec-10-ene-2-carboxylic acid
CID 73172464

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC[C@H]1C[C@H](O)[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-hydroxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone?
The InChIKey is VRPXDJBQBWKKTR-QNILMXGZSA-N. The full InChI is InChI=1S/C16H22O2/c1-3-5-12-8-14(18)15-13-7-4-6-11(13)9-16(12,15)10(2)17/h3-4,6,11-15,18H,1,5,7-9H2,2H3/t11-,12-,13-,14-,15-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 246.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 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-hydroxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone is sourced from PubChem (CID 101216580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).