(5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one

C32H46O4 — CID 58598544

IUPAC(5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
SMILESCCC(O)(CC)CC(C)c1ccc(C(CC)(CC)c2ccc(OC[C@@H]3CCC(=O)O3)c(C)c2)cc1C
InChIInChI=1S/C32H46O4/c1-8-31(34,9-2)20-24(7)28-15-12-25(18-22(28)5)32(10-3,11-4)26-13-16-29(23(6)19-26)35-21-27-14-17-30(33)36-27/h12-13,15-16,18-19,24,27,34H,8-11,14,17,20-21H2,1-7H3/t24?,27-/m0/s1
InChIKeyQUQQIXOHDPLKRC-WKDCXCOVSA-N
MW494.72 g/mol
LogP7.54
Rot. Bonds12

About (5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one

(5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one (PubChem CID 58598544) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is (5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one.

Molecular Properties

Compound Name(5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
PubChem CID58598544
Molecular FormulaC32H46O4
Molecular Weight494.72 g/mol
Exact Mass494.34
IUPAC Name(5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
SMILESCCC(O)(CC)CC(C)c1ccc(C(CC)(CC)c2ccc(OC[C@@H]3CCC(=O)O3)c(C)c2)cc1C
InChIInChI=1S/C32H46O4/c1-8-31(34,9-2)20-24(7)28-15-12-25(18-22(28)5)32(10-3,11-4)26-13-16-29(23(6)19-26)35-21-27-14-17-30(33)36-27/h12-13,15-16,18-19,24,27,34H,8-11,14,17,20-21H2,1-7H3/t24?,27-/m0/s1
InChIKeyQUQQIXOHDPLKRC-WKDCXCOVSA-N
XLogP7.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The IUPAC name of (5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one (CID 58598544) is (5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one.
What is the SMILES notation for (5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The canonical SMILES for (5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one is CCC(O)(CC)CC(C)c1ccc(C(CC)(CC)c2ccc(OC[C@@H]3CCC(=O)O3)c(C)c2)cc1C.
What is the InChIKey of (5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The InChIKey is QUQQIXOHDPLKRC-WKDCXCOVSA-N. The full InChI is InChI=1S/C32H46O4/c1-8-31(34,9-2)20-24(7)28-15-12-25(18-22(28)5)32(10-3,11-4)26-13-16-29(23(6)19-26)35-21-27-14-17-30(33)36-27/h12-13,15-16,18-19,24,27,34H,8-11,14,17,20-21H2,1-7H3/t24?,27-/m0/s1.
What are the key properties of (5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
(5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one has a molecular weight of 494.72 g/mol, XLogP of 7.54, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[[4-[3-[4-(4-ethyl-4-hydroxyhexan-2-yl)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one is sourced from PubChem (CID 58598544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).