3-[[4-[3-[4-[(3R)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one

C31H44O4 — CID 90767229

IUPAC3-[[4-[3-[4-[(3R)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
SMILESCCC(CC)(c1ccc(CC[C@@H](O)C(C)(C)C)c(C)c1)c1ccc(OCC2CCOC2=O)c(C)c1
InChIInChI=1S/C31H44O4/c1-8-31(9-2,25-12-10-23(21(3)18-25)11-15-28(32)30(5,6)7)26-13-14-27(22(4)19-26)35-20-24-16-17-34-29(24)33/h10,12-14,18-19,24,28,32H,8-9,11,15-17,20H2,1-7H3/t24?,28-/m1/s1
InChIKeyRYYVYKUAPJHWMI-ITCMONMYSA-N
MW480.69 g/mol
LogP6.69
Rot. Bonds10

About 3-[[4-[3-[4-[(3R)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one

3-[[4-[3-[4-[(3R)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one (PubChem CID 90767229) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is 3-[[4-[3-[4-[(3R)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one.

Molecular Properties

Compound Name3-[[4-[3-[4-[(3R)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
PubChem CID90767229
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name3-[[4-[3-[4-[(3R)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
SMILESCCC(CC)(c1ccc(CC[C@@H](O)C(C)(C)C)c(C)c1)c1ccc(OCC2CCOC2=O)c(C)c1
InChIInChI=1S/C31H44O4/c1-8-31(9-2,25-12-10-23(21(3)18-25)11-15-28(32)30(5,6)7)26-13-14-27(22(4)19-26)35-20-24-16-17-34-29(24)33/h10,12-14,18-19,24,28,32H,8-9,11,15-17,20H2,1-7H3/t24?,28-/m1/s1
InChIKeyRYYVYKUAPJHWMI-ITCMONMYSA-N
XLogP6.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-[4-[(3R)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The IUPAC name of 3-[[4-[3-[4-[(3R)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one (CID 90767229) is 3-[[4-[3-[4-[(3R)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one.
What is the SMILES notation for 3-[[4-[3-[4-[(3R)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The canonical SMILES for 3-[[4-[3-[4-[(3R)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one is CCC(CC)(c1ccc(CC[C@@H](O)C(C)(C)C)c(C)c1)c1ccc(OCC2CCOC2=O)c(C)c1.
What is the InChIKey of 3-[[4-[3-[4-[(3R)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The InChIKey is RYYVYKUAPJHWMI-ITCMONMYSA-N. The full InChI is InChI=1S/C31H44O4/c1-8-31(9-2,25-12-10-23(21(3)18-25)11-15-28(32)30(5,6)7)26-13-14-27(22(4)19-26)35-20-24-16-17-34-29(24)33/h10,12-14,18-19,24,28,32H,8-9,11,15-17,20H2,1-7H3/t24?,28-/m1/s1.
What are the key properties of 3-[[4-[3-[4-[(3R)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
3-[[4-[3-[4-[(3R)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one has a molecular weight of 480.69 g/mol, XLogP of 6.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-[4-[(3R)-3-hydroxy-4,4-dimethylpentyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one is sourced from PubChem (CID 90767229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).