(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-ol

C16H32O3 — CID 57068245

IUPAC(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-ol
SMILESCCCCCCCCC[C@@H]1OC[C@H](C)[C@@H](OC)[C@@H]1O
InChIInChI=1S/C16H32O3/c1-4-5-6-7-8-9-10-11-14-15(17)16(18-3)13(2)12-19-14/h13-17H,4-12H2,1-3H3/t13-,14-,15+,16+/m0/s1
InChIKeyUVLWUIQGNZNUBZ-CAOSSQGBSA-N
MW272.43 g/mol
LogP3.54
Rot. Bonds9

About (2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-ol

(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-ol (PubChem CID 57068245) has the molecular formula C16H32O3 and a molecular weight of 272.43 g/mol. Its IUPAC name is (2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-ol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-ol
PubChem CID57068245
Molecular FormulaC16H32O3
Molecular Weight272.43 g/mol
Exact Mass272.24
IUPAC Name(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-ol
SMILESCCCCCCCCC[C@@H]1OC[C@H](C)[C@@H](OC)[C@@H]1O
InChIInChI=1S/C16H32O3/c1-4-5-6-7-8-9-10-11-14-15(17)16(18-3)13(2)12-19-14/h13-17H,4-12H2,1-3H3/t13-,14-,15+,16+/m0/s1
InChIKeyUVLWUIQGNZNUBZ-CAOSSQGBSA-N
XLogP3.54
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-ol?
The IUPAC name of (2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-ol (CID 57068245) is (2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-ol.
What is the SMILES notation for (2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-ol?
The canonical SMILES for (2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-ol is CCCCCCCCC[C@@H]1OC[C@H](C)[C@@H](OC)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-ol?
The InChIKey is UVLWUIQGNZNUBZ-CAOSSQGBSA-N. The full InChI is InChI=1S/C16H32O3/c1-4-5-6-7-8-9-10-11-14-15(17)16(18-3)13(2)12-19-14/h13-17H,4-12H2,1-3H3/t13-,14-,15+,16+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-ol?
(2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-ol has a molecular weight of 272.43 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-4-methoxy-5-methyl-2-nonyloxan-3-ol is sourced from PubChem (CID 57068245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).