3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,5-diol

C30H46O5 — CID 56666231

IUPAC3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,5-diol
SMILESCCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(OC(CCO)CCO)c(C)c1
InChIInChI=1S/C30H46O5/c1-8-30(9-2,23-10-12-26(21(3)18-23)34-20-28(33)29(5,6)7)24-11-13-27(22(4)19-24)35-25(14-16-31)15-17-32/h10-13,18-19,25,28,31-33H,8-9,14-17,20H2,1-7H3/t28-/m0/s1
InChIKeyUKZVNNJTGBFYFV-NDEPHWFRSA-N
MW486.69 g/mol
LogP5.71
Rot. Bonds13

About 3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,5-diol

3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,5-diol (PubChem CID 56666231) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is 3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,5-diol.

Molecular Properties

Compound Name3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,5-diol
PubChem CID56666231
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Name3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,5-diol
SMILESCCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(OC(CCO)CCO)c(C)c1
InChIInChI=1S/C30H46O5/c1-8-30(9-2,23-10-12-26(21(3)18-23)34-20-28(33)29(5,6)7)24-11-13-27(22(4)19-24)35-25(14-16-31)15-17-32/h10-13,18-19,25,28,31-33H,8-9,14-17,20H2,1-7H3/t28-/m0/s1
InChIKeyUKZVNNJTGBFYFV-NDEPHWFRSA-N
XLogP5.71
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,5-diol?
The IUPAC name of 3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,5-diol (CID 56666231) is 3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,5-diol.
What is the SMILES notation for 3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,5-diol?
The canonical SMILES for 3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,5-diol is CCC(CC)(c1ccc(OC[C@H](O)C(C)(C)C)c(C)c1)c1ccc(OC(CCO)CCO)c(C)c1.
What is the InChIKey of 3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,5-diol?
The InChIKey is UKZVNNJTGBFYFV-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H46O5/c1-8-30(9-2,23-10-12-26(21(3)18-23)34-20-28(33)29(5,6)7)24-11-13-27(22(4)19-24)35-25(14-16-31)15-17-32/h10-13,18-19,25,28,31-33H,8-9,14-17,20H2,1-7H3/t28-/m0/s1.
What are the key properties of 3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,5-diol?
3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,5-diol has a molecular weight of 486.69 g/mol, XLogP of 5.71, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-[(2R)-2-hydroxy-3,3-dimethylbutoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]pentane-1,5-diol is sourced from PubChem (CID 56666231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).