(3aR,6R,6aS)-6a-hydroxy-3-methyl-6-prop-1-en-2-yl-3a,4,5,6-tetrahydropentalen-1-one

C12H16O2 — CID 24905795

IUPAC(3aR,6R,6aS)-6a-hydroxy-3-methyl-6-prop-1-en-2-yl-3a,4,5,6-tetrahydropentalen-1-one
SMILESC=C(C)[C@H]1CC[C@@H]2C(C)=CC(=O)[C@]12O
InChIInChI=1S/C12H16O2/c1-7(2)9-4-5-10-8(3)6-11(13)12(9,10)14/h6,9-10,14H,1,4-5H2,2-3H3/t9-,10-,12+/m1/s1
InChIKeyGORODXJJPFMTNN-FOGDFJRCSA-N
MW192.26 g/mol
LogP1.85
Rot. Bonds1

About (3aR,6R,6aS)-6a-hydroxy-3-methyl-6-prop-1-en-2-yl-3a,4,5,6-tetrahydropentalen-1-one

(3aR,6R,6aS)-6a-hydroxy-3-methyl-6-prop-1-en-2-yl-3a,4,5,6-tetrahydropentalen-1-one (PubChem CID 24905795) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3aR,6R,6aS)-6a-hydroxy-3-methyl-6-prop-1-en-2-yl-3a,4,5,6-tetrahydropentalen-1-one.

Molecular Properties

Compound Name(3aR,6R,6aS)-6a-hydroxy-3-methyl-6-prop-1-en-2-yl-3a,4,5,6-tetrahydropentalen-1-one
PubChem CID24905795
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(3aR,6R,6aS)-6a-hydroxy-3-methyl-6-prop-1-en-2-yl-3a,4,5,6-tetrahydropentalen-1-one
SMILESC=C(C)[C@H]1CC[C@@H]2C(C)=CC(=O)[C@]12O
InChIInChI=1S/C12H16O2/c1-7(2)9-4-5-10-8(3)6-11(13)12(9,10)14/h6,9-10,14H,1,4-5H2,2-3H3/t9-,10-,12+/m1/s1
InChIKeyGORODXJJPFMTNN-FOGDFJRCSA-N
XLogP1.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-3,8-dimethyl-5-(propan-2-ylidene)-1,2,3,3a,4,5,6,8a-octahydroazulen-6-one
CID 5320710
Procurcumenol
CID 189061
(3S,6R,7R,9Z,11S)-6-(2-hydroxypropan-2-yl)-3,10,14-trimethyltricyclo[9.3.0.03,7]tetradeca-1(14),9-diene-4,13-dione
CID 155519462
Epiprocurcumenol
CID 10263440
(3R,3aR,7aR)-3-hydroxy-3,7-dimethyl-2,3a,4,7a-tetrahydro-1H-inden-5-one
CID 101888470
(1R,3aS,8aR)-8a-hydroxy-1,4-dimethyl-7-propan-2-ylidene-2,3,3a,8-tetrahydro-1H-azulen-6-one
CID 145950442
Flamvelutpenoid C
CID 57327792
(3R,3aR,8aS)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
CID 97289691
Enokipodin F
CID 101560069
1-[(3R,3aR,7aS)-3a-hydroxy-3-methyl-7a-propan-2-yl-2,3,4,7-tetrahydro-1H-inden-5-yl]ethanone
CID 91546010
Methyl-tetrahydro-geranylgeraniol
CID 137554848
(3R,3aS,5R,8aR)-5-hydroxy-3,8-dimethyl-5-propan-2-yl-1,2,3,3a,6,8a-hexahydroazulen-4-one
CID 139040286

Frequently Asked Questions

What is the IUPAC name of (3aR,6R,6aS)-6a-hydroxy-3-methyl-6-prop-1-en-2-yl-3a,4,5,6-tetrahydropentalen-1-one?
The IUPAC name of (3aR,6R,6aS)-6a-hydroxy-3-methyl-6-prop-1-en-2-yl-3a,4,5,6-tetrahydropentalen-1-one (CID 24905795) is (3aR,6R,6aS)-6a-hydroxy-3-methyl-6-prop-1-en-2-yl-3a,4,5,6-tetrahydropentalen-1-one.
What is the SMILES notation for (3aR,6R,6aS)-6a-hydroxy-3-methyl-6-prop-1-en-2-yl-3a,4,5,6-tetrahydropentalen-1-one?
The canonical SMILES for (3aR,6R,6aS)-6a-hydroxy-3-methyl-6-prop-1-en-2-yl-3a,4,5,6-tetrahydropentalen-1-one is C=C(C)[C@H]1CC[C@@H]2C(C)=CC(=O)[C@]12O.
What is the InChIKey of (3aR,6R,6aS)-6a-hydroxy-3-methyl-6-prop-1-en-2-yl-3a,4,5,6-tetrahydropentalen-1-one?
The InChIKey is GORODXJJPFMTNN-FOGDFJRCSA-N. The full InChI is InChI=1S/C12H16O2/c1-7(2)9-4-5-10-8(3)6-11(13)12(9,10)14/h6,9-10,14H,1,4-5H2,2-3H3/t9-,10-,12+/m1/s1.
What are the key properties of (3aR,6R,6aS)-6a-hydroxy-3-methyl-6-prop-1-en-2-yl-3a,4,5,6-tetrahydropentalen-1-one?
(3aR,6R,6aS)-6a-hydroxy-3-methyl-6-prop-1-en-2-yl-3a,4,5,6-tetrahydropentalen-1-one has a molecular weight of 192.26 g/mol, XLogP of 1.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6R,6aS)-6a-hydroxy-3-methyl-6-prop-1-en-2-yl-3a,4,5,6-tetrahydropentalen-1-one is sourced from PubChem (CID 24905795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).