(1S,2R,5R,6S)-6-methoxy-5-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]cyclohex-3-ene-1,2-diol

C17H26O3 — CID 170989887

IUPAC(1S,2R,5R,6S)-6-methoxy-5-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]cyclohex-3-ene-1,2-diol
SMILESCCC(C)/C=C/C=C/C=C/[C@@H]1C=C[C@@H](O)[C@H](O)[C@H]1OC
InChIInChI=1S/C17H26O3/c1-4-13(2)9-7-5-6-8-10-14-11-12-15(18)16(19)17(14)20-3/h5-19H,4H2,1-3H3/b6-5+,9-7+,10-8+/t13?,14-,15-,16+,17+/m1/s1
InChIKeyZHSFAOJXMGJQSH-YSJMWYQTSA-N
MW278.39 g/mol
LogP2.62
Rot. Bonds6

About (1S,2R,5R,6S)-6-methoxy-5-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]cyclohex-3-ene-1,2-diol

(1S,2R,5R,6S)-6-methoxy-5-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]cyclohex-3-ene-1,2-diol (PubChem CID 170989887) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (1S,2R,5R,6S)-6-methoxy-5-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]cyclohex-3-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2R,5R,6S)-6-methoxy-5-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]cyclohex-3-ene-1,2-diol
PubChem CID170989887
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(1S,2R,5R,6S)-6-methoxy-5-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]cyclohex-3-ene-1,2-diol
SMILESCCC(C)/C=C/C=C/C=C/[C@@H]1C=C[C@@H](O)[C@H](O)[C@H]1OC
InChIInChI=1S/C17H26O3/c1-4-13(2)9-7-5-6-8-10-14-11-12-15(18)16(19)17(14)20-3/h5-19H,4H2,1-3H3/b6-5+,9-7+,10-8+/t13?,14-,15-,16+,17+/m1/s1
InChIKeyZHSFAOJXMGJQSH-YSJMWYQTSA-N
XLogP2.62
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S)-6-methoxy-5-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]cyclohex-3-ene-1,2-diol with MolForge

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Launch Full Analysis

Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S)-6-methoxy-5-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]cyclohex-3-ene-1,2-diol?
The IUPAC name of (1S,2R,5R,6S)-6-methoxy-5-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]cyclohex-3-ene-1,2-diol (CID 170989887) is (1S,2R,5R,6S)-6-methoxy-5-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]cyclohex-3-ene-1,2-diol.
What is the SMILES notation for (1S,2R,5R,6S)-6-methoxy-5-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]cyclohex-3-ene-1,2-diol?
The canonical SMILES for (1S,2R,5R,6S)-6-methoxy-5-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]cyclohex-3-ene-1,2-diol is CCC(C)/C=C/C=C/C=C/[C@@H]1C=C[C@@H](O)[C@H](O)[C@H]1OC.
What is the InChIKey of (1S,2R,5R,6S)-6-methoxy-5-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]cyclohex-3-ene-1,2-diol?
The InChIKey is ZHSFAOJXMGJQSH-YSJMWYQTSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-13(2)9-7-5-6-8-10-14-11-12-15(18)16(19)17(14)20-3/h5-19H,4H2,1-3H3/b6-5+,9-7+,10-8+/t13?,14-,15-,16+,17+/m1/s1.
What are the key properties of (1S,2R,5R,6S)-6-methoxy-5-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]cyclohex-3-ene-1,2-diol?
(1S,2R,5R,6S)-6-methoxy-5-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]cyclohex-3-ene-1,2-diol has a molecular weight of 278.39 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S)-6-methoxy-5-[(1E,3E,5E)-7-methylnona-1,3,5-trienyl]cyclohex-3-ene-1,2-diol is sourced from PubChem (CID 170989887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).