(3aR,6aR)-3a-hydroxy-6a-methoxy-4-methyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one

C17H26O5 — CID 102069225

IUPAC(3aR,6aR)-3a-hydroxy-6a-methoxy-4-methyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one
SMILESC=C1CC(C)[C@@]2(O)C(OC(C)C)=C(OC(C)C)C(=O)[C@@]12OC
InChIInChI=1S/C17H26O5/c1-9(2)21-13-14(18)17(20-7)12(6)8-11(5)16(17,19)15(13)22-10(3)4/h9-11,19H,6,8H2,1-5,7H3/t11?,16-,17+/m1/s1
InChIKeyMKRWZBCPPGWLHE-FEZAJYJGSA-N
MW310.39 g/mol
LogP2.34
Rot. Bonds5

About (3aR,6aR)-3a-hydroxy-6a-methoxy-4-methyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one

(3aR,6aR)-3a-hydroxy-6a-methoxy-4-methyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one (PubChem CID 102069225) has the molecular formula C17H26O5 and a molecular weight of 310.39 g/mol. Its IUPAC name is (3aR,6aR)-3a-hydroxy-6a-methoxy-4-methyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one.

Molecular Properties

Compound Name(3aR,6aR)-3a-hydroxy-6a-methoxy-4-methyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one
PubChem CID102069225
Molecular FormulaC17H26O5
Molecular Weight310.39 g/mol
Exact Mass310.18
IUPAC Name(3aR,6aR)-3a-hydroxy-6a-methoxy-4-methyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one
SMILESC=C1CC(C)[C@@]2(O)C(OC(C)C)=C(OC(C)C)C(=O)[C@@]12OC
InChIInChI=1S/C17H26O5/c1-9(2)21-13-14(18)17(20-7)12(6)8-11(5)16(17,19)15(13)22-10(3)4/h9-11,19H,6,8H2,1-5,7H3/t11?,16-,17+/m1/s1
InChIKeyMKRWZBCPPGWLHE-FEZAJYJGSA-N
XLogP2.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,6aR)-3a-hydroxy-6a-methoxy-4-methyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-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,6aR)-3a-hydroxy-6a-methoxy-4-methyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one?
The IUPAC name of (3aR,6aR)-3a-hydroxy-6a-methoxy-4-methyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one (CID 102069225) is (3aR,6aR)-3a-hydroxy-6a-methoxy-4-methyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one.
What is the SMILES notation for (3aR,6aR)-3a-hydroxy-6a-methoxy-4-methyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one?
The canonical SMILES for (3aR,6aR)-3a-hydroxy-6a-methoxy-4-methyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one is C=C1CC(C)[C@@]2(O)C(OC(C)C)=C(OC(C)C)C(=O)[C@@]12OC.
What is the InChIKey of (3aR,6aR)-3a-hydroxy-6a-methoxy-4-methyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one?
The InChIKey is MKRWZBCPPGWLHE-FEZAJYJGSA-N. The full InChI is InChI=1S/C17H26O5/c1-9(2)21-13-14(18)17(20-7)12(6)8-11(5)16(17,19)15(13)22-10(3)4/h9-11,19H,6,8H2,1-5,7H3/t11?,16-,17+/m1/s1.
What are the key properties of (3aR,6aR)-3a-hydroxy-6a-methoxy-4-methyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one?
(3aR,6aR)-3a-hydroxy-6a-methoxy-4-methyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one has a molecular weight of 310.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-3a-hydroxy-6a-methoxy-4-methyl-6-methylidene-2,3-di(propan-2-yloxy)-4,5-dihydropentalen-1-one is sourced from PubChem (CID 102069225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).