(2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one

C31H36O4 — CID 155537241

IUPAC(2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
SMILESCOc1cc2c(c3c1C(=O)C[C@H](c1ccccc1)O3)C=CC(C)(CC/C=C(\C)CCC=C(C)C)O2
InChIInChI=1S/C31H36O4/c1-21(2)11-9-12-22(3)13-10-17-31(4)18-16-24-27(35-31)20-28(33-5)29-25(32)19-26(34-30(24)29)23-14-7-6-8-15-23/h6-8,11,13-16,18,20,26H,9-10,12,17,19H2,1-5H3/b22-13+/t26-,31?/m1/s1
InChIKeyKXZZBHRVPTWYDK-NTWNXEEASA-N
MW472.63 g/mol
LogP8.04
Rot. Bonds8

About (2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one

(2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one (PubChem CID 155537241) has the molecular formula C31H36O4 and a molecular weight of 472.63 g/mol. Its IUPAC name is (2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one.

Molecular Properties

Compound Name(2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
PubChem CID155537241
Molecular FormulaC31H36O4
Molecular Weight472.63 g/mol
Exact Mass472.26
IUPAC Name(2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
SMILESCOc1cc2c(c3c1C(=O)C[C@H](c1ccccc1)O3)C=CC(C)(CC/C=C(\C)CCC=C(C)C)O2
InChIInChI=1S/C31H36O4/c1-21(2)11-9-12-22(3)13-10-17-31(4)18-16-24-27(35-31)20-28(33-5)29-25(32)19-26(34-30(24)29)23-14-7-6-8-15-23/h6-8,11,13-16,18,20,26H,9-10,12,17,19H2,1-5H3/b22-13+/t26-,31?/m1/s1
InChIKeyKXZZBHRVPTWYDK-NTWNXEEASA-N
XLogP8.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one?
The IUPAC name of (2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one (CID 155537241) is (2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one.
What is the SMILES notation for (2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one?
The canonical SMILES for (2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one is COc1cc2c(c3c1C(=O)C[C@H](c1ccccc1)O3)C=CC(C)(CC/C=C(\C)CCC=C(C)C)O2.
What is the InChIKey of (2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one?
The InChIKey is KXZZBHRVPTWYDK-NTWNXEEASA-N. The full InChI is InChI=1S/C31H36O4/c1-21(2)11-9-12-22(3)13-10-17-31(4)18-16-24-27(35-31)20-28(33-5)29-25(32)19-26(34-30(24)29)23-14-7-6-8-15-23/h6-8,11,13-16,18,20,26H,9-10,12,17,19H2,1-5H3/b22-13+/t26-,31?/m1/s1.
What are the key properties of (2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one?
(2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one has a molecular weight of 472.63 g/mol, XLogP of 8.04, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-8-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-methoxy-8-methyl-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one is sourced from PubChem (CID 155537241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).