(6aR)-9-[(1Z,4E,6E)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trienyl]-3-(2-hydroxypropyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione

C27H30O7 — CID 11431250

IUPAC(6aR)-9-[(1Z,4E,6E)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trienyl]-3-(2-hydroxypropyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione
SMILESCCC(C)/C=C(C)/C=C/C(=O)/C=C(\O)C1=C2C3=COC(CC(C)O)=CC3=CC(=O)[C@]2(C)OC1=O
InChIInChI=1S/C27H30O7/c1-6-15(2)9-16(3)7-8-19(29)13-22(30)24-25-21-14-33-20(10-17(4)28)11-18(21)12-23(31)27(25,5)34-26(24)32/h7-9,11-15,17,28,30H,6,10H2,1-5H3/b8-7+,16-9+,22-13-/t15?,17?,27-/m0/s1
InChIKeyFWTGCDREDHTRMA-VWYKBYNNSA-N
MW466.53 g/mol
LogP4.24
Rot. Bonds8

About (6aR)-9-[(1Z,4E,6E)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trienyl]-3-(2-hydroxypropyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione

(6aR)-9-[(1Z,4E,6E)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trienyl]-3-(2-hydroxypropyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione (PubChem CID 11431250) has the molecular formula C27H30O7 and a molecular weight of 466.53 g/mol. Its IUPAC name is (6aR)-9-[(1Z,4E,6E)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trienyl]-3-(2-hydroxypropyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione.

Molecular Properties

Compound Name(6aR)-9-[(1Z,4E,6E)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trienyl]-3-(2-hydroxypropyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione
PubChem CID11431250
Molecular FormulaC27H30O7
Molecular Weight466.53 g/mol
Exact Mass466.20
IUPAC Name(6aR)-9-[(1Z,4E,6E)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trienyl]-3-(2-hydroxypropyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione
SMILESCCC(C)/C=C(C)/C=C/C(=O)/C=C(\O)C1=C2C3=COC(CC(C)O)=CC3=CC(=O)[C@]2(C)OC1=O
InChIInChI=1S/C27H30O7/c1-6-15(2)9-16(3)7-8-19(29)13-22(30)24-25-21-14-33-20(10-17(4)28)11-18(21)12-23(31)27(25,5)34-26(24)32/h7-9,11-15,17,28,30H,6,10H2,1-5H3/b8-7+,16-9+,22-13-/t15?,17?,27-/m0/s1
InChIKeyFWTGCDREDHTRMA-VWYKBYNNSA-N
XLogP4.24
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR)-9-[(1Z,4E,6E)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trienyl]-3-(2-hydroxypropyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione?
The IUPAC name of (6aR)-9-[(1Z,4E,6E)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trienyl]-3-(2-hydroxypropyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione (CID 11431250) is (6aR)-9-[(1Z,4E,6E)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trienyl]-3-(2-hydroxypropyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione.
What is the SMILES notation for (6aR)-9-[(1Z,4E,6E)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trienyl]-3-(2-hydroxypropyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione?
The canonical SMILES for (6aR)-9-[(1Z,4E,6E)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trienyl]-3-(2-hydroxypropyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione is CCC(C)/C=C(C)/C=C/C(=O)/C=C(\O)C1=C2C3=COC(CC(C)O)=CC3=CC(=O)[C@]2(C)OC1=O.
What is the InChIKey of (6aR)-9-[(1Z,4E,6E)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trienyl]-3-(2-hydroxypropyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione?
The InChIKey is FWTGCDREDHTRMA-VWYKBYNNSA-N. The full InChI is InChI=1S/C27H30O7/c1-6-15(2)9-16(3)7-8-19(29)13-22(30)24-25-21-14-33-20(10-17(4)28)11-18(21)12-23(31)27(25,5)34-26(24)32/h7-9,11-15,17,28,30H,6,10H2,1-5H3/b8-7+,16-9+,22-13-/t15?,17?,27-/m0/s1.
What are the key properties of (6aR)-9-[(1Z,4E,6E)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trienyl]-3-(2-hydroxypropyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione?
(6aR)-9-[(1Z,4E,6E)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trienyl]-3-(2-hydroxypropyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione has a molecular weight of 466.53 g/mol, XLogP of 4.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-9-[(1Z,4E,6E)-1-hydroxy-6,8-dimethyl-3-oxodeca-1,4,6-trienyl]-3-(2-hydroxypropyl)-6a-methylfuro[2,3-h]isochromene-6,8-dione is sourced from PubChem (CID 11431250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).