(2S,3R,4S,5S)-2-(4,8-dimethylnona-1,3,7-trienyl)-4-methoxy-5-methyloxan-3-ol

C18H30O3 — CID 57255946

IUPAC(2S,3R,4S,5S)-2-(4,8-dimethylnona-1,3,7-trienyl)-4-methoxy-5-methyloxan-3-ol
SMILESCO[C@@H]1[C@@H](O)[C@H](C=CC=C(C)CCC=C(C)C)OC[C@@H]1C
InChIInChI=1S/C18H30O3/c1-13(2)8-6-9-14(3)10-7-11-16-17(19)18(20-5)15(4)12-21-16/h7-8,10-11,15-19H,6,9,12H2,1-5H3/t15-,16-,17-,18-/m0/s1
InChIKeyLFEOKULOWKGMCI-XSLAGTTESA-N
MW294.44 g/mol
LogP3.65
Rot. Bonds6

About (2S,3R,4S,5S)-2-(4,8-dimethylnona-1,3,7-trienyl)-4-methoxy-5-methyloxan-3-ol

(2S,3R,4S,5S)-2-(4,8-dimethylnona-1,3,7-trienyl)-4-methoxy-5-methyloxan-3-ol (PubChem CID 57255946) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-(4,8-dimethylnona-1,3,7-trienyl)-4-methoxy-5-methyloxan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-(4,8-dimethylnona-1,3,7-trienyl)-4-methoxy-5-methyloxan-3-ol
PubChem CID57255946
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(2S,3R,4S,5S)-2-(4,8-dimethylnona-1,3,7-trienyl)-4-methoxy-5-methyloxan-3-ol
SMILESCO[C@@H]1[C@@H](O)[C@H](C=CC=C(C)CCC=C(C)C)OC[C@@H]1C
InChIInChI=1S/C18H30O3/c1-13(2)8-6-9-14(3)10-7-11-16-17(19)18(20-5)15(4)12-21-16/h7-8,10-11,15-19H,6,9,12H2,1-5H3/t15-,16-,17-,18-/m0/s1
InChIKeyLFEOKULOWKGMCI-XSLAGTTESA-N
XLogP3.65
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-(4,8-dimethylnona-1,3,7-trienyl)-4-methoxy-5-methyloxan-3-ol?
The IUPAC name of (2S,3R,4S,5S)-2-(4,8-dimethylnona-1,3,7-trienyl)-4-methoxy-5-methyloxan-3-ol (CID 57255946) is (2S,3R,4S,5S)-2-(4,8-dimethylnona-1,3,7-trienyl)-4-methoxy-5-methyloxan-3-ol.
What is the SMILES notation for (2S,3R,4S,5S)-2-(4,8-dimethylnona-1,3,7-trienyl)-4-methoxy-5-methyloxan-3-ol?
The canonical SMILES for (2S,3R,4S,5S)-2-(4,8-dimethylnona-1,3,7-trienyl)-4-methoxy-5-methyloxan-3-ol is CO[C@@H]1[C@@H](O)[C@H](C=CC=C(C)CCC=C(C)C)OC[C@@H]1C.
What is the InChIKey of (2S,3R,4S,5S)-2-(4,8-dimethylnona-1,3,7-trienyl)-4-methoxy-5-methyloxan-3-ol?
The InChIKey is LFEOKULOWKGMCI-XSLAGTTESA-N. The full InChI is InChI=1S/C18H30O3/c1-13(2)8-6-9-14(3)10-7-11-16-17(19)18(20-5)15(4)12-21-16/h7-8,10-11,15-19H,6,9,12H2,1-5H3/t15-,16-,17-,18-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-2-(4,8-dimethylnona-1,3,7-trienyl)-4-methoxy-5-methyloxan-3-ol?
(2S,3R,4S,5S)-2-(4,8-dimethylnona-1,3,7-trienyl)-4-methoxy-5-methyloxan-3-ol has a molecular weight of 294.44 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-(4,8-dimethylnona-1,3,7-trienyl)-4-methoxy-5-methyloxan-3-ol is sourced from PubChem (CID 57255946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).