(3aR,6aS)-4-ethenyl-5-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

C12H18O2 — CID 10655439

IUPAC(3aR,6aS)-4-ethenyl-5-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESC=CC1C(OCC)C[C@@H]2C(=O)CC[C@H]12
InChIInChI=1S/C12H18O2/c1-3-8-9-5-6-11(13)10(9)7-12(8)14-4-2/h3,8-10,12H,1,4-7H2,2H3/t8?,9-,10+,12?/m1/s1
InChIKeyASOPKOKGKVDHMW-OWNCLDLKSA-N
MW194.27 g/mol
LogP2.19
Rot. Bonds3

About (3aR,6aS)-4-ethenyl-5-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one

(3aR,6aS)-4-ethenyl-5-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (PubChem CID 10655439) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3aR,6aS)-4-ethenyl-5-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3aR,6aS)-4-ethenyl-5-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
PubChem CID10655439
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3aR,6aS)-4-ethenyl-5-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
SMILESC=CC1C(OCC)C[C@@H]2C(=O)CC[C@H]12
InChIInChI=1S/C12H18O2/c1-3-8-9-5-6-11(13)10(9)7-12(8)14-4-2/h3,8-10,12H,1,4-7H2,2H3/t8?,9-,10+,12?/m1/s1
InChIKeyASOPKOKGKVDHMW-OWNCLDLKSA-N
XLogP2.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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
1,3-bis[(1S,2R,3R,5R)-3-methoxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]propan-2-one
CID 139623999
5-Butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 153378386
(3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one
CID 10014359
(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-prop-2-enyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 10609082
(2R,3aS,4S,5R,6aS)-2-ethenyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 10774743
(3aS,4R,6aR)-4-methoxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one
CID 14047118
(3aS,4R,6aR)-4-hydroxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one
CID 14047122
(3aR,9S,9aS)-9-methoxy-7-prop-2-enyl-1,2,3,3a,4,5,7,8,9,9a-decahydrocyclopenta[8]annulen-6-one
CID 101206587
(3aR,9R,9aS)-9-methoxy-7-prop-2-enyl-1,2,3,3a,4,5,7,8,9,9a-decahydrocyclopenta[8]annulen-6-one
CID 101206590
(1S,2R,6R,7R)-6-ethoxytricyclo[5.2.1.02,6]dec-8-en-3-one
CID 101489931

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-ethenyl-5-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The IUPAC name of (3aR,6aS)-4-ethenyl-5-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one (CID 10655439) is (3aR,6aS)-4-ethenyl-5-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one.
What is the SMILES notation for (3aR,6aS)-4-ethenyl-5-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The canonical SMILES for (3aR,6aS)-4-ethenyl-5-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is C=CC1C(OCC)C[C@@H]2C(=O)CC[C@H]12.
What is the InChIKey of (3aR,6aS)-4-ethenyl-5-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
The InChIKey is ASOPKOKGKVDHMW-OWNCLDLKSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-8-9-5-6-11(13)10(9)7-12(8)14-4-2/h3,8-10,12H,1,4-7H2,2H3/t8?,9-,10+,12?/m1/s1.
What are the key properties of (3aR,6aS)-4-ethenyl-5-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one?
(3aR,6aS)-4-ethenyl-5-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-ethenyl-5-ethoxy-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one is sourced from PubChem (CID 10655439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).