(1-hexadecanoyl-2,3,4,5,6-pentahydroxycyclohexyl) hexadecanoate

C38H72O8 — CID 91268673

IUPAC(1-hexadecanoyl-2,3,4,5,6-pentahydroxycyclohexyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1(C(=O)CCCCCCCCCCCCCCC)C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C38H72O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(39)38(36(44)34(42)33(41)35(43)37(38)45)46-32(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-37,41-45H,3-30H2,1-2H3
InChIKeyLBHXJNLTIQEORO-UHFFFAOYSA-N
MW656.99 g/mol
LogP7.62
Rot. Bonds30

About (1-hexadecanoyl-2,3,4,5,6-pentahydroxycyclohexyl) hexadecanoate

(1-hexadecanoyl-2,3,4,5,6-pentahydroxycyclohexyl) hexadecanoate (PubChem CID 91268673) has the molecular formula C38H72O8 and a molecular weight of 656.99 g/mol. Its IUPAC name is (1-hexadecanoyl-2,3,4,5,6-pentahydroxycyclohexyl) hexadecanoate.

Molecular Properties

Compound Name(1-hexadecanoyl-2,3,4,5,6-pentahydroxycyclohexyl) hexadecanoate
PubChem CID91268673
Molecular FormulaC38H72O8
Molecular Weight656.99 g/mol
Exact Mass656.52
IUPAC Name(1-hexadecanoyl-2,3,4,5,6-pentahydroxycyclohexyl) hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1(C(=O)CCCCCCCCCCCCCCC)C(O)C(O)C(O)C(O)C1O
InChIInChI=1S/C38H72O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(39)38(36(44)34(42)33(41)35(43)37(38)45)46-32(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-37,41-45H,3-30H2,1-2H3
InChIKeyLBHXJNLTIQEORO-UHFFFAOYSA-N
XLogP7.62
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.99
LogP ≤ 57.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-hexadecanoyl-2,3,4,5,6-pentahydroxycyclohexyl) hexadecanoate?
The IUPAC name of (1-hexadecanoyl-2,3,4,5,6-pentahydroxycyclohexyl) hexadecanoate (CID 91268673) is (1-hexadecanoyl-2,3,4,5,6-pentahydroxycyclohexyl) hexadecanoate.
What is the SMILES notation for (1-hexadecanoyl-2,3,4,5,6-pentahydroxycyclohexyl) hexadecanoate?
The canonical SMILES for (1-hexadecanoyl-2,3,4,5,6-pentahydroxycyclohexyl) hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1(C(=O)CCCCCCCCCCCCCCC)C(O)C(O)C(O)C(O)C1O.
What is the InChIKey of (1-hexadecanoyl-2,3,4,5,6-pentahydroxycyclohexyl) hexadecanoate?
The InChIKey is LBHXJNLTIQEORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(39)38(36(44)34(42)33(41)35(43)37(38)45)46-32(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-37,41-45H,3-30H2,1-2H3.
What are the key properties of (1-hexadecanoyl-2,3,4,5,6-pentahydroxycyclohexyl) hexadecanoate?
(1-hexadecanoyl-2,3,4,5,6-pentahydroxycyclohexyl) hexadecanoate has a molecular weight of 656.99 g/mol, XLogP of 7.62, 30 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hexadecanoyl-2,3,4,5,6-pentahydroxycyclohexyl) hexadecanoate is sourced from PubChem (CID 91268673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).