9-phenyl-1-[(1S,2R,6S)-2,4,6-trihydroxycyclohex-3-en-1-yl]nonan-1-one

C21H30O4 — CID 162939095

IUPAC9-phenyl-1-[(1S,2R,6S)-2,4,6-trihydroxycyclohex-3-en-1-yl]nonan-1-one
SMILESO=C(CCCCCCCCc1ccccc1)[C@@H]1[C@H](O)C=C(O)C[C@@H]1O
InChIInChI=1S/C21H30O4/c22-17-14-19(24)21(20(25)15-17)18(23)13-9-4-2-1-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,14,19-22,24-25H,1-4,6,9-10,13,15H2/t19-,20+,21-/m1/s1
InChIKeyOHWWYOHXWKGLHF-QHAWAJNXSA-N
MW346.47 g/mol
LogP3.71
Rot. Bonds10

About 9-phenyl-1-[(1S,2R,6S)-2,4,6-trihydroxycyclohex-3-en-1-yl]nonan-1-one

9-phenyl-1-[(1S,2R,6S)-2,4,6-trihydroxycyclohex-3-en-1-yl]nonan-1-one (PubChem CID 162939095) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 9-phenyl-1-[(1S,2R,6S)-2,4,6-trihydroxycyclohex-3-en-1-yl]nonan-1-one.

Molecular Properties

Compound Name9-phenyl-1-[(1S,2R,6S)-2,4,6-trihydroxycyclohex-3-en-1-yl]nonan-1-one
PubChem CID162939095
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name9-phenyl-1-[(1S,2R,6S)-2,4,6-trihydroxycyclohex-3-en-1-yl]nonan-1-one
SMILESO=C(CCCCCCCCc1ccccc1)[C@@H]1[C@H](O)C=C(O)C[C@@H]1O
InChIInChI=1S/C21H30O4/c22-17-14-19(24)21(20(25)15-17)18(23)13-9-4-2-1-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,14,19-22,24-25H,1-4,6,9-10,13,15H2/t19-,20+,21-/m1/s1
InChIKeyOHWWYOHXWKGLHF-QHAWAJNXSA-N
XLogP3.71
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 9-phenyl-1-[(1S,2R,6S)-2,4,6-trihydroxycyclohex-3-en-1-yl]nonan-1-one?
The IUPAC name of 9-phenyl-1-[(1S,2R,6S)-2,4,6-trihydroxycyclohex-3-en-1-yl]nonan-1-one (CID 162939095) is 9-phenyl-1-[(1S,2R,6S)-2,4,6-trihydroxycyclohex-3-en-1-yl]nonan-1-one.
What is the SMILES notation for 9-phenyl-1-[(1S,2R,6S)-2,4,6-trihydroxycyclohex-3-en-1-yl]nonan-1-one?
The canonical SMILES for 9-phenyl-1-[(1S,2R,6S)-2,4,6-trihydroxycyclohex-3-en-1-yl]nonan-1-one is O=C(CCCCCCCCc1ccccc1)[C@@H]1[C@H](O)C=C(O)C[C@@H]1O.
What is the InChIKey of 9-phenyl-1-[(1S,2R,6S)-2,4,6-trihydroxycyclohex-3-en-1-yl]nonan-1-one?
The InChIKey is OHWWYOHXWKGLHF-QHAWAJNXSA-N. The full InChI is InChI=1S/C21H30O4/c22-17-14-19(24)21(20(25)15-17)18(23)13-9-4-2-1-3-6-10-16-11-7-5-8-12-16/h5,7-8,11-12,14,19-22,24-25H,1-4,6,9-10,13,15H2/t19-,20+,21-/m1/s1.
What are the key properties of 9-phenyl-1-[(1S,2R,6S)-2,4,6-trihydroxycyclohex-3-en-1-yl]nonan-1-one?
9-phenyl-1-[(1S,2R,6S)-2,4,6-trihydroxycyclohex-3-en-1-yl]nonan-1-one has a molecular weight of 346.47 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-phenyl-1-[(1S,2R,6S)-2,4,6-trihydroxycyclohex-3-en-1-yl]nonan-1-one is sourced from PubChem (CID 162939095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).