6,7-dihydroxy-2,2,9-trimethyl-10,12,12-tris(3-methylbut-2-enyl)naphtho[2,3-g]chromen-5-one

C35H42O4 — CID 11329963

IUPAC6,7-dihydroxy-2,2,9-trimethyl-10,12,12-tris(3-methylbut-2-enyl)naphtho[2,3-g]chromen-5-one
SMILESCC(C)=CCc1c(C)cc(O)c2c(O)c3c(cc12)C(CC=C(C)C)(CC=C(C)C)C1=C(C=CC(C)(C)O1)C3=O
InChIInChI=1S/C35H42O4/c1-20(2)10-11-24-23(7)18-28(36)29-26(24)19-27-30(32(29)38)31(37)25-14-15-34(8,9)39-33(25)35(27,16-12-21(3)4)17-13-22(5)6/h10,12-15,18-19,36,38H,11,16-17H2,1-9H3
InChIKeyKFXIGAOBONVSQG-UHFFFAOYSA-N
MW526.72 g/mol
LogP8.83
Rot. Bonds6

About 6,7-dihydroxy-2,2,9-trimethyl-10,12,12-tris(3-methylbut-2-enyl)naphtho[2,3-g]chromen-5-one

6,7-dihydroxy-2,2,9-trimethyl-10,12,12-tris(3-methylbut-2-enyl)naphtho[2,3-g]chromen-5-one (PubChem CID 11329963) has the molecular formula C35H42O4 and a molecular weight of 526.72 g/mol. Its IUPAC name is 6,7-dihydroxy-2,2,9-trimethyl-10,12,12-tris(3-methylbut-2-enyl)naphtho[2,3-g]chromen-5-one.

Molecular Properties

Compound Name6,7-dihydroxy-2,2,9-trimethyl-10,12,12-tris(3-methylbut-2-enyl)naphtho[2,3-g]chromen-5-one
PubChem CID11329963
Molecular FormulaC35H42O4
Molecular Weight526.72 g/mol
Exact Mass526.31
IUPAC Name6,7-dihydroxy-2,2,9-trimethyl-10,12,12-tris(3-methylbut-2-enyl)naphtho[2,3-g]chromen-5-one
SMILESCC(C)=CCc1c(C)cc(O)c2c(O)c3c(cc12)C(CC=C(C)C)(CC=C(C)C)C1=C(C=CC(C)(C)O1)C3=O
InChIInChI=1S/C35H42O4/c1-20(2)10-11-24-23(7)18-28(36)29-26(24)19-27-30(32(29)38)31(37)25-14-15-34(8,9)39-33(25)35(27,16-12-21(3)4)17-13-22(5)6/h10,12-15,18-19,36,38H,11,16-17H2,1-9H3
InChIKeyKFXIGAOBONVSQG-UHFFFAOYSA-N
XLogP8.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 58.83
H-Bond Donors ≤ 52
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 6,7-dihydroxy-2,2,9-trimethyl-10,12,12-tris(3-methylbut-2-enyl)naphtho[2,3-g]chromen-5-one?
The IUPAC name of 6,7-dihydroxy-2,2,9-trimethyl-10,12,12-tris(3-methylbut-2-enyl)naphtho[2,3-g]chromen-5-one (CID 11329963) is 6,7-dihydroxy-2,2,9-trimethyl-10,12,12-tris(3-methylbut-2-enyl)naphtho[2,3-g]chromen-5-one.
What is the SMILES notation for 6,7-dihydroxy-2,2,9-trimethyl-10,12,12-tris(3-methylbut-2-enyl)naphtho[2,3-g]chromen-5-one?
The canonical SMILES for 6,7-dihydroxy-2,2,9-trimethyl-10,12,12-tris(3-methylbut-2-enyl)naphtho[2,3-g]chromen-5-one is CC(C)=CCc1c(C)cc(O)c2c(O)c3c(cc12)C(CC=C(C)C)(CC=C(C)C)C1=C(C=CC(C)(C)O1)C3=O.
What is the InChIKey of 6,7-dihydroxy-2,2,9-trimethyl-10,12,12-tris(3-methylbut-2-enyl)naphtho[2,3-g]chromen-5-one?
The InChIKey is KFXIGAOBONVSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O4/c1-20(2)10-11-24-23(7)18-28(36)29-26(24)19-27-30(32(29)38)31(37)25-14-15-34(8,9)39-33(25)35(27,16-12-21(3)4)17-13-22(5)6/h10,12-15,18-19,36,38H,11,16-17H2,1-9H3.
What are the key properties of 6,7-dihydroxy-2,2,9-trimethyl-10,12,12-tris(3-methylbut-2-enyl)naphtho[2,3-g]chromen-5-one?
6,7-dihydroxy-2,2,9-trimethyl-10,12,12-tris(3-methylbut-2-enyl)naphtho[2,3-g]chromen-5-one has a molecular weight of 526.72 g/mol, XLogP of 8.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dihydroxy-2,2,9-trimethyl-10,12,12-tris(3-methylbut-2-enyl)naphtho[2,3-g]chromen-5-one is sourced from PubChem (CID 11329963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).