[(2R,3S,6R)-6-(4-hexoxyphenyl)-2-(hydroxymethyl)oxan-3-yl] 4-octoxybenzoate

C33H48O6 — CID 15814461

IUPAC[(2R,3S,6R)-6-(4-hexoxyphenyl)-2-(hydroxymethyl)oxan-3-yl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)O[C@H]2CC[C@H](c3ccc(OCCCCCC)cc3)O[C@@H]2CO)cc1
InChIInChI=1S/C33H48O6/c1-3-5-7-9-10-12-24-37-29-19-15-27(16-20-29)33(35)39-31-22-21-30(38-32(31)25-34)26-13-17-28(18-14-26)36-23-11-8-6-4-2/h13-20,30-32,34H,3-12,21-25H2,1-2H3/t30-,31+,32-/m1/s1
InChIKeyOKOJWOKYBGZLSX-YKILCQELSA-N
MW540.74 g/mol
LogP7.82
Rot. Bonds18

About [(2R,3S,6R)-6-(4-hexoxyphenyl)-2-(hydroxymethyl)oxan-3-yl] 4-octoxybenzoate

[(2R,3S,6R)-6-(4-hexoxyphenyl)-2-(hydroxymethyl)oxan-3-yl] 4-octoxybenzoate (PubChem CID 15814461) has the molecular formula C33H48O6 and a molecular weight of 540.74 g/mol. Its IUPAC name is [(2R,3S,6R)-6-(4-hexoxyphenyl)-2-(hydroxymethyl)oxan-3-yl] 4-octoxybenzoate.

Molecular Properties

Compound Name[(2R,3S,6R)-6-(4-hexoxyphenyl)-2-(hydroxymethyl)oxan-3-yl] 4-octoxybenzoate
PubChem CID15814461
Molecular FormulaC33H48O6
Molecular Weight540.74 g/mol
Exact Mass540.35
IUPAC Name[(2R,3S,6R)-6-(4-hexoxyphenyl)-2-(hydroxymethyl)oxan-3-yl] 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)O[C@H]2CC[C@H](c3ccc(OCCCCCC)cc3)O[C@@H]2CO)cc1
InChIInChI=1S/C33H48O6/c1-3-5-7-9-10-12-24-37-29-19-15-27(16-20-29)33(35)39-31-22-21-30(38-32(31)25-34)26-13-17-28(18-14-26)36-23-11-8-6-4-2/h13-20,30-32,34H,3-12,21-25H2,1-2H3/t30-,31+,32-/m1/s1
InChIKeyOKOJWOKYBGZLSX-YKILCQELSA-N
XLogP7.82
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.74
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2R,3S,6R)-6-(4-hexoxyphenyl)-2-(hydroxymethyl)oxan-3-yl] 4-octoxybenzoate with MolForge

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Related Compounds

(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(6-hexyl-2-oxooxan-3-yl) 4-octoxybenzoate
CID 70364944
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-6-(4-hexoxyphenyl)-2-(hydroxymethyl)oxan-3-yl] 4-octoxybenzoate?
The IUPAC name of [(2R,3S,6R)-6-(4-hexoxyphenyl)-2-(hydroxymethyl)oxan-3-yl] 4-octoxybenzoate (CID 15814461) is [(2R,3S,6R)-6-(4-hexoxyphenyl)-2-(hydroxymethyl)oxan-3-yl] 4-octoxybenzoate.
What is the SMILES notation for [(2R,3S,6R)-6-(4-hexoxyphenyl)-2-(hydroxymethyl)oxan-3-yl] 4-octoxybenzoate?
The canonical SMILES for [(2R,3S,6R)-6-(4-hexoxyphenyl)-2-(hydroxymethyl)oxan-3-yl] 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)O[C@H]2CC[C@H](c3ccc(OCCCCCC)cc3)O[C@@H]2CO)cc1.
What is the InChIKey of [(2R,3S,6R)-6-(4-hexoxyphenyl)-2-(hydroxymethyl)oxan-3-yl] 4-octoxybenzoate?
The InChIKey is OKOJWOKYBGZLSX-YKILCQELSA-N. The full InChI is InChI=1S/C33H48O6/c1-3-5-7-9-10-12-24-37-29-19-15-27(16-20-29)33(35)39-31-22-21-30(38-32(31)25-34)26-13-17-28(18-14-26)36-23-11-8-6-4-2/h13-20,30-32,34H,3-12,21-25H2,1-2H3/t30-,31+,32-/m1/s1.
What are the key properties of [(2R,3S,6R)-6-(4-hexoxyphenyl)-2-(hydroxymethyl)oxan-3-yl] 4-octoxybenzoate?
[(2R,3S,6R)-6-(4-hexoxyphenyl)-2-(hydroxymethyl)oxan-3-yl] 4-octoxybenzoate has a molecular weight of 540.74 g/mol, XLogP of 7.82, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R)-6-(4-hexoxyphenyl)-2-(hydroxymethyl)oxan-3-yl] 4-octoxybenzoate is sourced from PubChem (CID 15814461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).