(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one

C18H26O3 — CID 57273357

IUPAC(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=C1C[C@H]2[C@H](C=C[C@@H](O)CCC=C(C)C)[C@H](O)C[C@@H]2C1=O
InChIInChI=1S/C18H26O3/c1-11(2)5-4-6-13(19)7-8-14-15-9-12(3)18(21)16(15)10-17(14)20/h5,7-8,13-17,19-20H,3-4,6,9-10H2,1-2H3/t13-,14-,15-,16-,17+/m0/s1
InChIKeyXNBVFKULNODUGM-QUSNUVHPSA-N
MW290.40 g/mol
LogP2.79
Rot. Bonds5

About (3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one

(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one (PubChem CID 57273357) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is (3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one.

Molecular Properties

Compound Name(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
PubChem CID57273357
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=C1C[C@H]2[C@H](C=C[C@@H](O)CCC=C(C)C)[C@H](O)C[C@@H]2C1=O
InChIInChI=1S/C18H26O3/c1-11(2)5-4-6-13(19)7-8-14-15-9-12(3)18(21)16(15)10-17(14)20/h5,7-8,13-17,19-20H,3-4,6,9-10H2,1-2H3/t13-,14-,15-,16-,17+/m0/s1
InChIKeyXNBVFKULNODUGM-QUSNUVHPSA-N
XLogP2.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-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 (3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The IUPAC name of (3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one (CID 57273357) is (3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one.
What is the SMILES notation for (3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The canonical SMILES for (3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one is C=C1C[C@H]2[C@H](C=C[C@@H](O)CCC=C(C)C)[C@H](O)C[C@@H]2C1=O.
What is the InChIKey of (3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The InChIKey is XNBVFKULNODUGM-QUSNUVHPSA-N. The full InChI is InChI=1S/C18H26O3/c1-11(2)5-4-6-13(19)7-8-14-15-9-12(3)18(21)16(15)10-17(14)20/h5,7-8,13-17,19-20H,3-4,6,9-10H2,1-2H3/t13-,14-,15-,16-,17+/m0/s1.
What are the key properties of (3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one has a molecular weight of 290.40 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxy-7-methylocta-1,6-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 57273357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).