(3R,4S,9R,11R)-3-methoxy-4-methyldotriacontane-9,11-diol

C34H70O3 — CID 102107820

IUPAC(3R,4S,9R,11R)-3-methoxy-4-methyldotriacontane-9,11-diol
SMILESCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)[C@@H](CC)OC
InChIInChI=1S/C34H70O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-32(35)30-33(36)29-26-25-27-31(3)34(6-2)37-4/h31-36H,5-30H2,1-4H3/t31-,32+,33+,34+/m0/s1
InChIKeyIVPFDOZWCWTFPQ-KRFMAMIKSA-N
MW526.93 g/mol
LogP10.54
Rot. Bonds30

About (3R,4S,9R,11R)-3-methoxy-4-methyldotriacontane-9,11-diol

(3R,4S,9R,11R)-3-methoxy-4-methyldotriacontane-9,11-diol (PubChem CID 102107820) has the molecular formula C34H70O3 and a molecular weight of 526.93 g/mol. Its IUPAC name is (3R,4S,9R,11R)-3-methoxy-4-methyldotriacontane-9,11-diol.

Molecular Properties

Compound Name(3R,4S,9R,11R)-3-methoxy-4-methyldotriacontane-9,11-diol
PubChem CID102107820
Molecular FormulaC34H70O3
Molecular Weight526.93 g/mol
Exact Mass526.53
IUPAC Name(3R,4S,9R,11R)-3-methoxy-4-methyldotriacontane-9,11-diol
SMILESCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)[C@@H](CC)OC
InChIInChI=1S/C34H70O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-32(35)30-33(36)29-26-25-27-31(3)34(6-2)37-4/h31-36H,5-30H2,1-4H3/t31-,32+,33+,34+/m0/s1
InChIKeyIVPFDOZWCWTFPQ-KRFMAMIKSA-N
XLogP10.54
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.93
LogP ≤ 510.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,9R,11R)-3-methoxy-4-methyldotriacontane-9,11-diol?
The IUPAC name of (3R,4S,9R,11R)-3-methoxy-4-methyldotriacontane-9,11-diol (CID 102107820) is (3R,4S,9R,11R)-3-methoxy-4-methyldotriacontane-9,11-diol.
What is the SMILES notation for (3R,4S,9R,11R)-3-methoxy-4-methyldotriacontane-9,11-diol?
The canonical SMILES for (3R,4S,9R,11R)-3-methoxy-4-methyldotriacontane-9,11-diol is CCCCCCCCCCCCCCCCCCCCC[C@@H](O)C[C@H](O)CCCC[C@H](C)[C@@H](CC)OC.
What is the InChIKey of (3R,4S,9R,11R)-3-methoxy-4-methyldotriacontane-9,11-diol?
The InChIKey is IVPFDOZWCWTFPQ-KRFMAMIKSA-N. The full InChI is InChI=1S/C34H70O3/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-32(35)30-33(36)29-26-25-27-31(3)34(6-2)37-4/h31-36H,5-30H2,1-4H3/t31-,32+,33+,34+/m0/s1.
What are the key properties of (3R,4S,9R,11R)-3-methoxy-4-methyldotriacontane-9,11-diol?
(3R,4S,9R,11R)-3-methoxy-4-methyldotriacontane-9,11-diol has a molecular weight of 526.93 g/mol, XLogP of 10.54, 30 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,9R,11R)-3-methoxy-4-methyldotriacontane-9,11-diol is sourced from PubChem (CID 102107820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).