2-(5-hydroxy-4,4-dimethylpentyl)-6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]phenyl]pyran-4-one

C30H38O6 — CID 11477451

IUPAC2-(5-hydroxy-4,4-dimethylpentyl)-6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]phenyl]pyran-4-one
SMILESCC(C)(CO)CCCc1cc(=O)cc(-c2ccccc2-c2cc(=O)cc(CCCC(C)(C)CO)o2)o1
InChIInChI=1S/C30H38O6/c1-29(2,19-31)13-7-9-23-15-21(33)17-27(35-23)25-11-5-6-12-26(25)28-18-22(34)16-24(36-28)10-8-14-30(3,4)20-32/h5-6,11-12,15-18,31-32H,7-10,13-14,19-20H2,1-4H3
InChIKeyAAOQGEPFRKBSIT-UHFFFAOYSA-N
MW494.63 g/mol
LogP5.61
Rot. Bonds12

About 2-(5-hydroxy-4,4-dimethylpentyl)-6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]phenyl]pyran-4-one

2-(5-hydroxy-4,4-dimethylpentyl)-6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]phenyl]pyran-4-one (PubChem CID 11477451) has the molecular formula C30H38O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is 2-(5-hydroxy-4,4-dimethylpentyl)-6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]phenyl]pyran-4-one.

Molecular Properties

Compound Name2-(5-hydroxy-4,4-dimethylpentyl)-6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]phenyl]pyran-4-one
PubChem CID11477451
Molecular FormulaC30H38O6
Molecular Weight494.63 g/mol
Exact Mass494.27
IUPAC Name2-(5-hydroxy-4,4-dimethylpentyl)-6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]phenyl]pyran-4-one
SMILESCC(C)(CO)CCCc1cc(=O)cc(-c2ccccc2-c2cc(=O)cc(CCCC(C)(C)CO)o2)o1
InChIInChI=1S/C30H38O6/c1-29(2,19-31)13-7-9-23-15-21(33)17-27(35-23)25-11-5-6-12-26(25)28-18-22(34)16-24(36-28)10-8-14-30(3,4)20-32/h5-6,11-12,15-18,31-32H,7-10,13-14,19-20H2,1-4H3
InChIKeyAAOQGEPFRKBSIT-UHFFFAOYSA-N
XLogP5.61
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.63
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-hydroxy-4,4-dimethylpentyl)-6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]phenyl]pyran-4-one?
The IUPAC name of 2-(5-hydroxy-4,4-dimethylpentyl)-6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]phenyl]pyran-4-one (CID 11477451) is 2-(5-hydroxy-4,4-dimethylpentyl)-6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]phenyl]pyran-4-one.
What is the SMILES notation for 2-(5-hydroxy-4,4-dimethylpentyl)-6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]phenyl]pyran-4-one?
The canonical SMILES for 2-(5-hydroxy-4,4-dimethylpentyl)-6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]phenyl]pyran-4-one is CC(C)(CO)CCCc1cc(=O)cc(-c2ccccc2-c2cc(=O)cc(CCCC(C)(C)CO)o2)o1.
What is the InChIKey of 2-(5-hydroxy-4,4-dimethylpentyl)-6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]phenyl]pyran-4-one?
The InChIKey is AAOQGEPFRKBSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O6/c1-29(2,19-31)13-7-9-23-15-21(33)17-27(35-23)25-11-5-6-12-26(25)28-18-22(34)16-24(36-28)10-8-14-30(3,4)20-32/h5-6,11-12,15-18,31-32H,7-10,13-14,19-20H2,1-4H3.
What are the key properties of 2-(5-hydroxy-4,4-dimethylpentyl)-6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]phenyl]pyran-4-one?
2-(5-hydroxy-4,4-dimethylpentyl)-6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]phenyl]pyran-4-one has a molecular weight of 494.63 g/mol, XLogP of 5.61, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-hydroxy-4,4-dimethylpentyl)-6-[2-[6-(5-hydroxy-4,4-dimethylpentyl)-4-oxopyran-2-yl]phenyl]pyran-4-one is sourced from PubChem (CID 11477451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).