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

C16H26O4 — CID 101173892

IUPAC(3aR,6aS)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(O)C(C)CC[C@]2(C)C1=O
InChIInChI=1S/C16H26O4/c1-9(2)19-12-13(17)15(6)8-7-11(5)16(15,18)14(12)20-10(3)4/h9-11,18H,7-8H2,1-6H3/t11?,15-,16+/m1/s1
InChIKeyCYIGNHCKAZJXSA-ZNQYIGRYSA-N
MW282.38 g/mol
LogP2.80
Rot. Bonds4

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

(3aR,6aS)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one (PubChem CID 101173892) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (3aR,6aS)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one.

Molecular Properties

Compound Name(3aR,6aS)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
PubChem CID101173892
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(3aR,6aS)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one
SMILESCC(C)OC1=C(OC(C)C)[C@@]2(O)C(C)CC[C@]2(C)C1=O
InChIInChI=1S/C16H26O4/c1-9(2)19-12-13(17)15(6)8-7-11(5)16(15,18)14(12)20-10(3)4/h9-11,18H,7-8H2,1-6H3/t11?,15-,16+/m1/s1
InChIKeyCYIGNHCKAZJXSA-ZNQYIGRYSA-N
XLogP2.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-3a-hydroxy-4,6a-dimethyl-2,3-di(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

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one?
The IUPAC name of (3aR,6aS)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one (CID 101173892) is (3aR,6aS)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one.
What is the SMILES notation for (3aR,6aS)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one?
The canonical SMILES for (3aR,6aS)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one is CC(C)OC1=C(OC(C)C)[C@@]2(O)C(C)CC[C@]2(C)C1=O.
What is the InChIKey of (3aR,6aS)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one?
The InChIKey is CYIGNHCKAZJXSA-ZNQYIGRYSA-N. The full InChI is InChI=1S/C16H26O4/c1-9(2)19-12-13(17)15(6)8-7-11(5)16(15,18)14(12)20-10(3)4/h9-11,18H,7-8H2,1-6H3/t11?,15-,16+/m1/s1.
What are the key properties of (3aR,6aS)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one?
(3aR,6aS)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one has a molecular weight of 282.38 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3a-hydroxy-4,6a-dimethyl-2,3-di(propan-2-yloxy)-5,6-dihydro-4H-pentalen-1-one is sourced from PubChem (CID 101173892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).