(6aS,9S,9aS)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-9-(3-hydroxybutanoyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

C25H29ClO6 — CID 139588874

IUPAC(6aS,9S,9aS)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-9-(3-hydroxybutanoyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESCCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@H](C(=O)CC(C)O)[C@H]3C2=CO1
InChIInChI=1S/C25H29ClO6/c1-6-13(2)9-14(3)7-8-16-11-17-18(12-31-16)21-20(19(28)10-15(4)27)24(30)32-25(21,5)23(29)22(17)26/h7-9,11-13,15,20-21,27H,6,10H2,1-5H3/b8-7+,14-9+/t13?,15?,20-,21-,25+/m1/s1
InChIKeyGZKZGQBQFWIDTD-WVRAITJISA-N
MW460.95 g/mol
LogP4.30
Rot. Bonds7

About (6aS,9S,9aS)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-9-(3-hydroxybutanoyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

(6aS,9S,9aS)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-9-(3-hydroxybutanoyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (PubChem CID 139588874) has the molecular formula C25H29ClO6 and a molecular weight of 460.95 g/mol. Its IUPAC name is (6aS,9S,9aS)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-9-(3-hydroxybutanoyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aS,9S,9aS)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-9-(3-hydroxybutanoyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
PubChem CID139588874
Molecular FormulaC25H29ClO6
Molecular Weight460.95 g/mol
Exact Mass460.17
IUPAC Name(6aS,9S,9aS)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-9-(3-hydroxybutanoyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
SMILESCCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@H](C(=O)CC(C)O)[C@H]3C2=CO1
InChIInChI=1S/C25H29ClO6/c1-6-13(2)9-14(3)7-8-16-11-17-18(12-31-16)21-20(19(28)10-15(4)27)24(30)32-25(21,5)23(29)22(17)26/h7-9,11-13,15,20-21,27H,6,10H2,1-5H3/b8-7+,14-9+/t13?,15?,20-,21-,25+/m1/s1
InChIKeyGZKZGQBQFWIDTD-WVRAITJISA-N
XLogP4.30
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.95
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS,9S,9aS)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-9-(3-hydroxybutanoyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aS,9S,9aS)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-9-(3-hydroxybutanoyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione (CID 139588874) is (6aS,9S,9aS)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-9-(3-hydroxybutanoyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aS,9S,9aS)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-9-(3-hydroxybutanoyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aS,9S,9aS)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-9-(3-hydroxybutanoyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@H](C(=O)CC(C)O)[C@H]3C2=CO1.
What is the InChIKey of (6aS,9S,9aS)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-9-(3-hydroxybutanoyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
The InChIKey is GZKZGQBQFWIDTD-WVRAITJISA-N. The full InChI is InChI=1S/C25H29ClO6/c1-6-13(2)9-14(3)7-8-16-11-17-18(12-31-16)21-20(19(28)10-15(4)27)24(30)32-25(21,5)23(29)22(17)26/h7-9,11-13,15,20-21,27H,6,10H2,1-5H3/b8-7+,14-9+/t13?,15?,20-,21-,25+/m1/s1.
What are the key properties of (6aS,9S,9aS)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-9-(3-hydroxybutanoyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione?
(6aS,9S,9aS)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-9-(3-hydroxybutanoyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione has a molecular weight of 460.95 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,9S,9aS)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-9-(3-hydroxybutanoyl)-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 139588874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).