(2R,3aS,4S,5R,6aS)-2-ethenyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one

C13H20O2 — CID 10774743

IUPAC(2R,3aS,4S,5R,6aS)-2-ethenyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=C[C@@]1(C)C[C@@H]2[C@@H](OC)[C@H](C)C[C@@H]2C1=O
InChIInChI=1S/C13H20O2/c1-5-13(3)7-10-9(12(13)14)6-8(2)11(10)15-4/h5,8-11H,1,6-7H2,2-4H3/t8-,9+,10+,11+,13+/m1/s1
InChIKeyPYESVINWHIJPHJ-XPCJQDJLSA-N
MW208.30 g/mol
LogP2.44
Rot. Bonds2

About (2R,3aS,4S,5R,6aS)-2-ethenyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one

(2R,3aS,4S,5R,6aS)-2-ethenyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one (PubChem CID 10774743) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (2R,3aS,4S,5R,6aS)-2-ethenyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one.

Molecular Properties

Compound Name(2R,3aS,4S,5R,6aS)-2-ethenyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
PubChem CID10774743
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(2R,3aS,4S,5R,6aS)-2-ethenyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=C[C@@]1(C)C[C@@H]2[C@@H](OC)[C@H](C)C[C@@H]2C1=O
InChIInChI=1S/C13H20O2/c1-5-13(3)7-10-9(12(13)14)6-8(2)11(10)15-4/h5,8-11H,1,6-7H2,2-4H3/t8-,9+,10+,11+,13+/m1/s1
InChIKeyPYESVINWHIJPHJ-XPCJQDJLSA-N
XLogP2.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.44
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
(1S,3R,7S,9Z,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,9-dien-2-one
CID 10734222
1-[(1R,2R)-2-ethenyl-1-methyl-5-[(2R)-oxiran-2-yl]cyclopentyl]ethanone
CID 135036734
2alpha-Allyl-2beta-formyl-11alpha-methoxy-6,6,8beta-trimethyl-5alpha-tricyclo(6.3.0.0(1,5))undecane
CID 134739924
5-Butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 153378386
(1R,4R,6S,8S)-6-ethenyl-9a-iodo-1-methoxy-3a,4,6,8-tetramethyl-9-methylidene-1,2,3,4,7,8-hexahydrocyclopenta[8]annulen-5-one
CID 173891848
(3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one
CID 10014359
(3aS,4S,6aS)-6a-hex-5-enyl-4-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one
CID 10353515
(1S,3S,7R,9E,12S,13S,14R)-13-methoxy-6,6,10,14-tetramethyltricyclo[10.3.0.03,7]pentadec-9-ene-2,4-dione
CID 10519619
(2R,3aS,4S,5R,6aS)-2-acetyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 10537125
(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 10607514

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,4S,5R,6aS)-2-ethenyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The IUPAC name of (2R,3aS,4S,5R,6aS)-2-ethenyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one (CID 10774743) is (2R,3aS,4S,5R,6aS)-2-ethenyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one.
What is the SMILES notation for (2R,3aS,4S,5R,6aS)-2-ethenyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The canonical SMILES for (2R,3aS,4S,5R,6aS)-2-ethenyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one is C=C[C@@]1(C)C[C@@H]2[C@@H](OC)[C@H](C)C[C@@H]2C1=O.
What is the InChIKey of (2R,3aS,4S,5R,6aS)-2-ethenyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The InChIKey is PYESVINWHIJPHJ-XPCJQDJLSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-13(3)7-10-9(12(13)14)6-8(2)11(10)15-4/h5,8-11H,1,6-7H2,2-4H3/t8-,9+,10+,11+,13+/m1/s1.
What are the key properties of (2R,3aS,4S,5R,6aS)-2-ethenyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one?
(2R,3aS,4S,5R,6aS)-2-ethenyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,4S,5R,6aS)-2-ethenyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 10774743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).