(1aS,3R,3aR,5R,6aR,6bS)-3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one

C14H22O4 — CID 38363298

IUPAC(1aS,3R,3aR,5R,6aR,6bS)-3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one
SMILESC[C@]1(CO)C[C@@H]2[C@@H](C1)[C@]1(C)C[C@]1(CO)C(=O)[C@@H]2O
InChIInChI=1S/C14H22O4/c1-12(6-15)3-8-9(4-12)13(2)5-14(13,7-16)11(18)10(8)17/h8-10,15-17H,3-7H2,1-2H3/t8-,9-,10-,12+,13+,14+/m1/s1
InChIKeyCUAPOUHDJKWLOB-JZJCQVGJSA-N
MW254.33 g/mol
LogP0.34
Rot. Bonds2

About (1aS,3R,3aR,5R,6aR,6bS)-3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one

(1aS,3R,3aR,5R,6aR,6bS)-3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one (PubChem CID 38363298) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (1aS,3R,3aR,5R,6aR,6bS)-3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one.

Molecular Properties

Compound Name(1aS,3R,3aR,5R,6aR,6bS)-3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one
PubChem CID38363298
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(1aS,3R,3aR,5R,6aR,6bS)-3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one
SMILESC[C@]1(CO)C[C@@H]2[C@@H](C1)[C@]1(C)C[C@]1(CO)C(=O)[C@@H]2O
InChIInChI=1S/C14H22O4/c1-12(6-15)3-8-9(4-12)13(2)5-14(13,7-16)11(18)10(8)17/h8-10,15-17H,3-7H2,1-2H3/t8-,9-,10-,12+,13+,14+/m1/s1
InChIKeyCUAPOUHDJKWLOB-JZJCQVGJSA-N
XLogP0.34
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1aS,3R,3aR,5R,6aR,6bS)-3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-(hydroxymethyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methanol
CID 139437917
(1S,3S,5S,7S)-5-(hydroxymethyl)-3-methyl-2-oxatricyclo[3.3.1.03,7]nonan-9-one
CID 102287405
1-[5-hydroxy-9-(hydroxymethyl)-9-methyl-6-tricyclo[5.3.0.02,5]decanyl]ethanone
CID 102384490
(1R,5R,9R,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one
CID 162929007
(5R,9S,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one
CID 162929008
7-(hydroxymethyl)-1,5,7-trimethyl-3-azabicyclo[3.3.1]nonane-2,4-dione
CID 134857778
(2-bromo-1-methylcyclopropyl)methanol
CID 12502936
5-(hydroxymethyl)-1,3,5-trimethylcyclohexane-1,3-dicarboxylic acid
CID 129120880
bis((4S,4aR,7aS,8R)-4-hydroxy-8-(hydroxymethyl)-6,6,8-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[f][2]benzofuran-1-one);dihydrate
CID 139038171
6-hydroxy-2-(hydroxymethyl)-2-methylcyclohexan-1-one
CID 10583057
trans-(1S,5S)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxylic acid
CID 97135622
(1aR,3aS,6aS,6bR)-5,5,6b-trimethyl-1a-prop-2-enyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one
CID 10489766

Frequently Asked Questions

What is the IUPAC name of (1aS,3R,3aR,5R,6aR,6bS)-3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one?
The IUPAC name of (1aS,3R,3aR,5R,6aR,6bS)-3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one (CID 38363298) is (1aS,3R,3aR,5R,6aR,6bS)-3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one.
What is the SMILES notation for (1aS,3R,3aR,5R,6aR,6bS)-3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one?
The canonical SMILES for (1aS,3R,3aR,5R,6aR,6bS)-3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one is C[C@]1(CO)C[C@@H]2[C@@H](C1)[C@]1(C)C[C@]1(CO)C(=O)[C@@H]2O.
What is the InChIKey of (1aS,3R,3aR,5R,6aR,6bS)-3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one?
The InChIKey is CUAPOUHDJKWLOB-JZJCQVGJSA-N. The full InChI is InChI=1S/C14H22O4/c1-12(6-15)3-8-9(4-12)13(2)5-14(13,7-16)11(18)10(8)17/h8-10,15-17H,3-7H2,1-2H3/t8-,9-,10-,12+,13+,14+/m1/s1.
What are the key properties of (1aS,3R,3aR,5R,6aR,6bS)-3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one?
(1aS,3R,3aR,5R,6aR,6bS)-3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one has a molecular weight of 254.33 g/mol, XLogP of 0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1aS,3R,3aR,5R,6aR,6bS)-3-hydroxy-1a,5-bis(hydroxymethyl)-5,6b-dimethyl-1,3,3a,4,6,6a-hexahydrocyclopropa[e]inden-2-one is sourced from PubChem (CID 38363298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).