(6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]furo[2,3-h]isochromene-6,8-dione

C32H38O7 — CID 139583312

IUPAC(6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]furo[2,3-h]isochromene-6,8-dione
SMILESCCC(C)CC(C)C=C(C)/C=C/C(=O)C1=C2C3=COC([C@H]4C(=O)C[C@H](O)C[C@@H]4C)=CC3=CC(=O)[C@@]2(C)OC1=O
InChIInChI=1S/C32H38O7/c1-7-17(2)10-19(4)11-18(3)8-9-24(34)29-30-23-16-38-26(28-20(5)12-22(33)15-25(28)35)13-21(23)14-27(36)32(30,6)39-31(29)37/h8-9,11,13-14,16-17,19-20,22,28,33H,7,10,12,15H2,1-6H3/b9-8+,18-11?/t17?,19?,20-,22+,28+,32+/m0/s1
InChIKeyFERMTFXLLHKKDC-VSXYEJKESA-N
MW534.65 g/mol
LogP5.03
Rot. Bonds8

About (6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]furo[2,3-h]isochromene-6,8-dione

(6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]furo[2,3-h]isochromene-6,8-dione (PubChem CID 139583312) has the molecular formula C32H38O7 and a molecular weight of 534.65 g/mol. Its IUPAC name is (6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]furo[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]furo[2,3-h]isochromene-6,8-dione
PubChem CID139583312
Molecular FormulaC32H38O7
Molecular Weight534.65 g/mol
Exact Mass534.26
IUPAC Name(6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]furo[2,3-h]isochromene-6,8-dione
SMILESCCC(C)CC(C)C=C(C)/C=C/C(=O)C1=C2C3=COC([C@H]4C(=O)C[C@H](O)C[C@@H]4C)=CC3=CC(=O)[C@@]2(C)OC1=O
InChIInChI=1S/C32H38O7/c1-7-17(2)10-19(4)11-18(3)8-9-24(34)29-30-23-16-38-26(28-20(5)12-22(33)15-25(28)35)13-21(23)14-27(36)32(30,6)39-31(29)37/h8-9,11,13-14,16-17,19-20,22,28,33H,7,10,12,15H2,1-6H3/b9-8+,18-11?/t17?,19?,20-,22+,28+,32+/m0/s1
InChIKeyFERMTFXLLHKKDC-VSXYEJKESA-N
XLogP5.03
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.65
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]furo[2,3-h]isochromene-6,8-dione 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 (6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]furo[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]furo[2,3-h]isochromene-6,8-dione (CID 139583312) is (6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]furo[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]furo[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]furo[2,3-h]isochromene-6,8-dione is CCC(C)CC(C)C=C(C)/C=C/C(=O)C1=C2C3=COC([C@H]4C(=O)C[C@H](O)C[C@@H]4C)=CC3=CC(=O)[C@@]2(C)OC1=O.
What is the InChIKey of (6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]furo[2,3-h]isochromene-6,8-dione?
The InChIKey is FERMTFXLLHKKDC-VSXYEJKESA-N. The full InChI is InChI=1S/C32H38O7/c1-7-17(2)10-19(4)11-18(3)8-9-24(34)29-30-23-16-38-26(28-20(5)12-22(33)15-25(28)35)13-21(23)14-27(36)32(30,6)39-31(29)37/h8-9,11,13-14,16-17,19-20,22,28,33H,7,10,12,15H2,1-6H3/b9-8+,18-11?/t17?,19?,20-,22+,28+,32+/m0/s1.
What are the key properties of (6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]furo[2,3-h]isochromene-6,8-dione?
(6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]furo[2,3-h]isochromene-6,8-dione has a molecular weight of 534.65 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E)-4,6,8-trimethyldeca-2,4-dienoyl]furo[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 139583312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).