(3S,3aR,6S)-3-ethenyl-6-methoxy-3-methyl-3a,4,5,6-tetrahydropentalen-2-one

C12H16O2 — CID 11183141

IUPAC(3S,3aR,6S)-3-ethenyl-6-methoxy-3-methyl-3a,4,5,6-tetrahydropentalen-2-one
SMILESC=C[C@]1(C)C(=O)C=C2[C@@H](OC)CC[C@H]21
InChIInChI=1S/C12H16O2/c1-4-12(2)9-5-6-10(14-3)8(9)7-11(12)13/h4,7,9-10H,1,5-6H2,2-3H3/t9-,10+,12+/m1/s1
InChIKeyNUZHKANIZYBYDB-SCVCMEIPSA-N
MW192.26 g/mol
LogP2.11
Rot. Bonds2

About (3S,3aR,6S)-3-ethenyl-6-methoxy-3-methyl-3a,4,5,6-tetrahydropentalen-2-one

(3S,3aR,6S)-3-ethenyl-6-methoxy-3-methyl-3a,4,5,6-tetrahydropentalen-2-one (PubChem CID 11183141) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3S,3aR,6S)-3-ethenyl-6-methoxy-3-methyl-3a,4,5,6-tetrahydropentalen-2-one.

Molecular Properties

Compound Name(3S,3aR,6S)-3-ethenyl-6-methoxy-3-methyl-3a,4,5,6-tetrahydropentalen-2-one
PubChem CID11183141
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(3S,3aR,6S)-3-ethenyl-6-methoxy-3-methyl-3a,4,5,6-tetrahydropentalen-2-one
SMILESC=C[C@]1(C)C(=O)C=C2[C@@H](OC)CC[C@H]21
InChIInChI=1S/C12H16O2/c1-4-12(2)9-5-6-10(14-3)8(9)7-11(12)13/h4,7,9-10H,1,5-6H2,2-3H3/t9-,10+,12+/m1/s1
InChIKeyNUZHKANIZYBYDB-SCVCMEIPSA-N
XLogP2.11
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.11
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

(1S,3S,7Z,10R)-3,7,17,17-tetramethyl-15-oxatricyclo[8.5.2.013,16]heptadeca-7,13(16)-diene-5,14-dione
CID 163017406
(3aR,7R,7aS)-7-methoxy-3,3,6-trimethyl-3a,4,7,7a-tetrahydro-1H-inden-2-one
CID 11218041
(1S,4S,8S)-4-methoxytricyclo[6.2.2.01,5]dodeca-5,9-dien-7-one
CID 11310231
(1S,4S,6aS)-4-methoxy-1-[(E)-prop-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 12113322
(1S,4S,6aS)-4-(methoxymethoxy)-1-[(E)-prop-1-enyl]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 12113332
[(1S,3aR)-5-oxo-2,3,3a,4-tetrahydro-1H-pentalen-1-yl] acetate
CID 49818606
methyl (E)-4-[(3aS,3bR,5R,6aS,7aS)-5-methoxy-1,3a-dimethyl-3-oxo-3b,4,5,6,6a,7-hexahydrocyclopenta[a]pentalen-7a-yl]but-2-enoate
CID 135022301
(3R,6aR)-3-(2-methylpent-4-en-2-yl)-4-prop-1-en-2-yl-1,3,6,6a-tetrahydrocyclopenta[c]furan-5-one
CID 135042538
5-methoxy-3,3a,4,5-tetrahydro-1H-pentalen-2-one
CID 69285950
(3R,3aS,3bR,6aS,7aR)-3-[(2-methylpropan-2-yl)oxy]-3,3a,3b,6a,7,7a-hexahydrocyclopenta[a]pentalen-6-one
CID 11020762
(1R,9S)-9-methoxy-12,15,15-trimethyltricyclo[9.3.1.03,8]pentadeca-3(8),5,11-trien-2-one
CID 11437645
(1R,3S,6R,7aR)-3-ethenyl-1,4-dimethyl-6-propan-2-yl-3,6,7,7a-tetrahydro-1H-cyclopenta[c]pyran-5-one
CID 11470346

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6S)-3-ethenyl-6-methoxy-3-methyl-3a,4,5,6-tetrahydropentalen-2-one?
The IUPAC name of (3S,3aR,6S)-3-ethenyl-6-methoxy-3-methyl-3a,4,5,6-tetrahydropentalen-2-one (CID 11183141) is (3S,3aR,6S)-3-ethenyl-6-methoxy-3-methyl-3a,4,5,6-tetrahydropentalen-2-one.
What is the SMILES notation for (3S,3aR,6S)-3-ethenyl-6-methoxy-3-methyl-3a,4,5,6-tetrahydropentalen-2-one?
The canonical SMILES for (3S,3aR,6S)-3-ethenyl-6-methoxy-3-methyl-3a,4,5,6-tetrahydropentalen-2-one is C=C[C@]1(C)C(=O)C=C2[C@@H](OC)CC[C@H]21.
What is the InChIKey of (3S,3aR,6S)-3-ethenyl-6-methoxy-3-methyl-3a,4,5,6-tetrahydropentalen-2-one?
The InChIKey is NUZHKANIZYBYDB-SCVCMEIPSA-N. The full InChI is InChI=1S/C12H16O2/c1-4-12(2)9-5-6-10(14-3)8(9)7-11(12)13/h4,7,9-10H,1,5-6H2,2-3H3/t9-,10+,12+/m1/s1.
What are the key properties of (3S,3aR,6S)-3-ethenyl-6-methoxy-3-methyl-3a,4,5,6-tetrahydropentalen-2-one?
(3S,3aR,6S)-3-ethenyl-6-methoxy-3-methyl-3a,4,5,6-tetrahydropentalen-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6S)-3-ethenyl-6-methoxy-3-methyl-3a,4,5,6-tetrahydropentalen-2-one is sourced from PubChem (CID 11183141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).