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

C32H40O7 — CID 56833382

IUPAC(6aR,9S,9aR)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESCCC(C)CC(C)/C=C(C)/C=C/C(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C([C@H]4C(=O)C[C@H](O)C[C@@H]4C)OC=C3[C@@H]12
InChIInChI=1S/C32H40O7/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/h8-9,11,13-14,16-17,19-20,22,28-30,33H,7,10,12,15H2,1-6H3/b9-8+,18-11+/t17?,19?,20-,22+,28+,29+,30-,32-/m0/s1
InChIKeyIAPUSMZQQSXGDI-QXHNIIHBSA-N
MW536.67 g/mol
LogP4.96
Rot. Bonds8

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

(6aR,9S,9aR)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (PubChem CID 56833382) has the molecular formula C32H40O7 and a molecular weight of 536.67 g/mol. Its IUPAC name is (6aR,9S,9aR)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aR,9S,9aR)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
PubChem CID56833382
Molecular FormulaC32H40O7
Molecular Weight536.67 g/mol
Exact Mass536.28
IUPAC Name(6aR,9S,9aR)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESCCC(C)CC(C)/C=C(C)/C=C/C(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C([C@H]4C(=O)C[C@H](O)C[C@@H]4C)OC=C3[C@@H]12
InChIInChI=1S/C32H40O7/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/h8-9,11,13-14,16-17,19-20,22,28-30,33H,7,10,12,15H2,1-6H3/b9-8+,18-11+/t17?,19?,20-,22+,28+,29+,30-,32-/m0/s1
InChIKeyIAPUSMZQQSXGDI-QXHNIIHBSA-N
XLogP4.96
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (6aR,9S,9aR)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,9S,9aR)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aR,9S,9aR)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (CID 56833382) is (6aR,9S,9aR)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aR,9S,9aR)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aR,9S,9aR)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is CCC(C)CC(C)/C=C(C)/C=C/C(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C([C@H]4C(=O)C[C@H](O)C[C@@H]4C)OC=C3[C@@H]12.
What is the InChIKey of (6aR,9S,9aR)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The InChIKey is IAPUSMZQQSXGDI-QXHNIIHBSA-N. The full InChI is InChI=1S/C32H40O7/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/h8-9,11,13-14,16-17,19-20,22,28-30,33H,7,10,12,15H2,1-6H3/b9-8+,18-11+/t17?,19?,20-,22+,28+,29+,30-,32-/m0/s1.
What are the key properties of (6aR,9S,9aR)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
(6aR,9S,9aR)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione has a molecular weight of 536.67 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9S,9aR)-3-[(1S,2S,4R)-4-hydroxy-2-methyl-6-oxocyclohexyl]-6a-methyl-9-[(2E,4E)-4,6,8-trimethyldeca-2,4-dienoyl]-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 56833382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).