(6S,7R,8E,10E,12Z,14E)-16-cyclohexyl-6,7,16-trihydroxyhexadeca-8,10,12,14-tetraen-2-one

C22H34O4 — CID 54112177

IUPAC(6S,7R,8E,10E,12Z,14E)-16-cyclohexyl-6,7,16-trihydroxyhexadeca-8,10,12,14-tetraen-2-one
SMILESCC(=O)CCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\C(O)C1CCCCC1
InChIInChI=1S/C22H34O4/c1-18(23)12-11-17-22(26)21(25)16-10-5-3-2-4-9-15-20(24)19-13-7-6-8-14-19/h2-5,9-10,15-16,19-22,24-26H,6-8,11-14,17H2,1H3/b4-2-,5-3+,15-9+,16-10+/t20?,21-,22+/m1/s1
InChIKeyNHWQTKTUZIORQJ-UAVBCNLFSA-N
MW362.51 g/mol
LogP3.63
Rot. Bonds11

About (6S,7R,8E,10E,12Z,14E)-16-cyclohexyl-6,7,16-trihydroxyhexadeca-8,10,12,14-tetraen-2-one

(6S,7R,8E,10E,12Z,14E)-16-cyclohexyl-6,7,16-trihydroxyhexadeca-8,10,12,14-tetraen-2-one (PubChem CID 54112177) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (6S,7R,8E,10E,12Z,14E)-16-cyclohexyl-6,7,16-trihydroxyhexadeca-8,10,12,14-tetraen-2-one.

Molecular Properties

Compound Name(6S,7R,8E,10E,12Z,14E)-16-cyclohexyl-6,7,16-trihydroxyhexadeca-8,10,12,14-tetraen-2-one
PubChem CID54112177
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(6S,7R,8E,10E,12Z,14E)-16-cyclohexyl-6,7,16-trihydroxyhexadeca-8,10,12,14-tetraen-2-one
SMILESCC(=O)CCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\C(O)C1CCCCC1
InChIInChI=1S/C22H34O4/c1-18(23)12-11-17-22(26)21(25)16-10-5-3-2-4-9-15-20(24)19-13-7-6-8-14-19/h2-5,9-10,15-16,19-22,24-26H,6-8,11-14,17H2,1H3/b4-2-,5-3+,15-9+,16-10+/t20?,21-,22+/m1/s1
InChIKeyNHWQTKTUZIORQJ-UAVBCNLFSA-N
XLogP3.63
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,7R,8E,10E,12Z,14E)-16-cyclohexyl-6,7,16-trihydroxyhexadeca-8,10,12,14-tetraen-2-one?
The IUPAC name of (6S,7R,8E,10E,12Z,14E)-16-cyclohexyl-6,7,16-trihydroxyhexadeca-8,10,12,14-tetraen-2-one (CID 54112177) is (6S,7R,8E,10E,12Z,14E)-16-cyclohexyl-6,7,16-trihydroxyhexadeca-8,10,12,14-tetraen-2-one.
What is the SMILES notation for (6S,7R,8E,10E,12Z,14E)-16-cyclohexyl-6,7,16-trihydroxyhexadeca-8,10,12,14-tetraen-2-one?
The canonical SMILES for (6S,7R,8E,10E,12Z,14E)-16-cyclohexyl-6,7,16-trihydroxyhexadeca-8,10,12,14-tetraen-2-one is CC(=O)CCC[C@H](O)[C@H](O)/C=C/C=C/C=C\C=C\C(O)C1CCCCC1.
What is the InChIKey of (6S,7R,8E,10E,12Z,14E)-16-cyclohexyl-6,7,16-trihydroxyhexadeca-8,10,12,14-tetraen-2-one?
The InChIKey is NHWQTKTUZIORQJ-UAVBCNLFSA-N. The full InChI is InChI=1S/C22H34O4/c1-18(23)12-11-17-22(26)21(25)16-10-5-3-2-4-9-15-20(24)19-13-7-6-8-14-19/h2-5,9-10,15-16,19-22,24-26H,6-8,11-14,17H2,1H3/b4-2-,5-3+,15-9+,16-10+/t20?,21-,22+/m1/s1.
What are the key properties of (6S,7R,8E,10E,12Z,14E)-16-cyclohexyl-6,7,16-trihydroxyhexadeca-8,10,12,14-tetraen-2-one?
(6S,7R,8E,10E,12Z,14E)-16-cyclohexyl-6,7,16-trihydroxyhexadeca-8,10,12,14-tetraen-2-one has a molecular weight of 362.51 g/mol, XLogP of 3.63, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R,8E,10E,12Z,14E)-16-cyclohexyl-6,7,16-trihydroxyhexadeca-8,10,12,14-tetraen-2-one is sourced from PubChem (CID 54112177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).