(3aS,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one

C13H20O3 — CID 10489332

IUPAC(3aS,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one
SMILESCC(C)OC1=C[C@@]2(O)[C@@H](C)CC[C@@]2(C)C1=O
InChIInChI=1S/C13H20O3/c1-8(2)16-10-7-13(15)9(3)5-6-12(13,4)11(10)14/h7-9,15H,5-6H2,1-4H3/t9-,12-,13+/m0/s1
InChIKeyLOMSWXMYAVMMDQ-TVYUQYBPSA-N
MW224.30 g/mol
LogP2.05
Rot. Bonds2

About (3aS,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one

(3aS,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one (PubChem CID 10489332) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (3aS,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one.

Molecular Properties

Compound Name(3aS,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one
PubChem CID10489332
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(3aS,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one
SMILESCC(C)OC1=C[C@@]2(O)[C@@H](C)CC[C@@]2(C)C1=O
InChIInChI=1S/C13H20O3/c1-8(2)16-10-7-13(15)9(3)5-6-12(13,4)11(10)14/h7-9,15H,5-6H2,1-4H3/t9-,12-,13+/m0/s1
InChIKeyLOMSWXMYAVMMDQ-TVYUQYBPSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-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

(3aR,6aR)-2-ethoxy-5,5-dimethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 101274662
11-Hydroxy-9-methoxy-1,2,6-trimethyltricyclo[5.3.1.02,6]undec-9-en-8-one
CID 162416910
(3aS,6S,6aR)-6a-hydroxy-3a,6-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one
CID 10609190
(3aR,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
CID 14942206
(3aR,4R,6aR)-3a-hydroxy-2,3-diisopropoxy-4-methyl-4,5,6,6a-tetrahydro-1(3aH)-pentalenone
CID 95565675
(3aR,6aS)-3a-hydroxy-3,4,6a-trimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one
CID 101173891
(3aR,6aS)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
CID 101173892
(3aR,6R,6aS)-6a-hydroxy-3a,6-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one
CID 101688767
(3aR,4S,5S,6S,6aR)-3a-hydroxy-4,5,6,6a-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
CID 101916677
(3aR,4S,5R,6S,6aR)-3a-hydroxy-4,5,6,6a-tetramethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
CID 101916678
(3aR,4R,5R,6aR)-3a-hydroxy-4,5,6a-trimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
CID 101916679
(3aR,4S,5S,6aR)-3a-hydroxy-4,5,6a-trimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
CID 101916680

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one?
The IUPAC name of (3aS,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one (CID 10489332) is (3aS,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one.
What is the SMILES notation for (3aS,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one?
The canonical SMILES for (3aS,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one is CC(C)OC1=C[C@@]2(O)[C@@H](C)CC[C@@]2(C)C1=O.
What is the InChIKey of (3aS,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one?
The InChIKey is LOMSWXMYAVMMDQ-TVYUQYBPSA-N. The full InChI is InChI=1S/C13H20O3/c1-8(2)16-10-7-13(15)9(3)5-6-12(13,4)11(10)14/h7-9,15H,5-6H2,1-4H3/t9-,12-,13+/m0/s1.
What are the key properties of (3aS,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one?
(3aS,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one has a molecular weight of 224.30 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aR)-3a-hydroxy-4,6a-dimethyl-2-propan-2-yloxy-5,6-dihydro-4H-pentalen-1-one is sourced from PubChem (CID 10489332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).