5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one

C32H44O4 — CID 11496880

IUPAC5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
SMILESCCC[C@](O)(/C=C/c1ccc(C(CC)(CC)c2ccc(OCC3CCC(=O)O3)c(C)c2)cc1C)CC
InChIInChI=1S/C32H44O4/c1-7-18-31(34,8-2)19-17-25-11-12-26(20-23(25)5)32(9-3,10-4)27-13-15-29(24(6)21-27)35-22-28-14-16-30(33)36-28/h11-13,15,17,19-21,28,34H,7-10,14,16,18,22H2,1-6H3/b19-17+/t28?,31-/m0/s1
InChIKeyGAIUAEJBAPBEOZ-ARYAFTQHSA-N
MW492.70 g/mol
LogP7.45
Rot. Bonds12

About 5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one

5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one (PubChem CID 11496880) has the molecular formula C32H44O4 and a molecular weight of 492.70 g/mol. Its IUPAC name is 5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one.

Molecular Properties

Compound Name5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
PubChem CID11496880
Molecular FormulaC32H44O4
Molecular Weight492.70 g/mol
Exact Mass492.32
IUPAC Name5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one
SMILESCCC[C@](O)(/C=C/c1ccc(C(CC)(CC)c2ccc(OCC3CCC(=O)O3)c(C)c2)cc1C)CC
InChIInChI=1S/C32H44O4/c1-7-18-31(34,8-2)19-17-25-11-12-26(20-23(25)5)32(9-3,10-4)27-13-15-29(24(6)21-27)35-22-28-14-16-30(33)36-28/h11-13,15,17,19-21,28,34H,7-10,14,16,18,22H2,1-6H3/b19-17+/t28?,31-/m0/s1
InChIKeyGAIUAEJBAPBEOZ-ARYAFTQHSA-N
XLogP7.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The IUPAC name of 5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one (CID 11496880) is 5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one.
What is the SMILES notation for 5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The canonical SMILES for 5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one is CCC[C@](O)(/C=C/c1ccc(C(CC)(CC)c2ccc(OCC3CCC(=O)O3)c(C)c2)cc1C)CC.
What is the InChIKey of 5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
The InChIKey is GAIUAEJBAPBEOZ-ARYAFTQHSA-N. The full InChI is InChI=1S/C32H44O4/c1-7-18-31(34,8-2)19-17-25-11-12-26(20-23(25)5)32(9-3,10-4)27-13-15-29(24(6)21-27)35-22-28-14-16-30(33)36-28/h11-13,15,17,19-21,28,34H,7-10,14,16,18,22H2,1-6H3/b19-17+/t28?,31-/m0/s1.
What are the key properties of 5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one?
5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one has a molecular weight of 492.70 g/mol, XLogP of 7.45, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-[4-[(E,3S)-3-ethyl-3-hydroxyhex-1-enyl]-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]methyl]oxolan-2-one is sourced from PubChem (CID 11496880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).