(5S,6E,8R,10R,11E)-8,10,15-trihydroxy-8,12-dimethyl-5-propan-2-ylpentadeca-6,11-dien-2-one

C20H36O4 — CID 135390797

IUPAC(5S,6E,8R,10R,11E)-8,10,15-trihydroxy-8,12-dimethyl-5-propan-2-ylpentadeca-6,11-dien-2-one
SMILESCC(=O)CC[C@H](/C=C/[C@](C)(O)C[C@@H](O)/C=C(\C)CCCO)C(C)C
InChIInChI=1S/C20H36O4/c1-15(2)18(9-8-17(4)22)10-11-20(5,24)14-19(23)13-16(3)7-6-12-21/h10-11,13,15,18-19,21,23-24H,6-9,12,14H2,1-5H3/b11-10+,16-13+/t18-,19+,20+/m1/s1
InChIKeyVRYMYLAUIROARJ-RKCAUDIISA-N
MW340.50 g/mol
LogP3.40
Rot. Bonds12

About (5S,6E,8R,10R,11E)-8,10,15-trihydroxy-8,12-dimethyl-5-propan-2-ylpentadeca-6,11-dien-2-one

(5S,6E,8R,10R,11E)-8,10,15-trihydroxy-8,12-dimethyl-5-propan-2-ylpentadeca-6,11-dien-2-one (PubChem CID 135390797) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is (5S,6E,8R,10R,11E)-8,10,15-trihydroxy-8,12-dimethyl-5-propan-2-ylpentadeca-6,11-dien-2-one.

Molecular Properties

Compound Name(5S,6E,8R,10R,11E)-8,10,15-trihydroxy-8,12-dimethyl-5-propan-2-ylpentadeca-6,11-dien-2-one
PubChem CID135390797
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name(5S,6E,8R,10R,11E)-8,10,15-trihydroxy-8,12-dimethyl-5-propan-2-ylpentadeca-6,11-dien-2-one
SMILESCC(=O)CC[C@H](/C=C/[C@](C)(O)C[C@@H](O)/C=C(\C)CCCO)C(C)C
InChIInChI=1S/C20H36O4/c1-15(2)18(9-8-17(4)22)10-11-20(5,24)14-19(23)13-16(3)7-6-12-21/h10-11,13,15,18-19,21,23-24H,6-9,12,14H2,1-5H3/b11-10+,16-13+/t18-,19+,20+/m1/s1
InChIKeyVRYMYLAUIROARJ-RKCAUDIISA-N
XLogP3.40
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S,6E,8R,10R,11E)-8,10,15-trihydroxy-8,12-dimethyl-5-propan-2-ylpentadeca-6,11-dien-2-one with MolForge

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Launch Full Analysis

Related Compounds

8-hydroxy-5-propan-2-ylnon-6-en-2-one
CID 54079957
(Z,5R)-5-propan-2-yloct-6-en-2-one
CID 166881675
(3R,5R,6E,10R)-3,7,11-trimethyldodeca-1,6,11-triene-3,5,10-triol
CID 162965161
5-hydroxypentan-2-one
CID 162230963
9-methyl-12-propan-2-ylhexadeca-8,10-diene-2,6,15-trione
CID 87809703
(E,3R,6S)-6-ethyl-3-hydroxy-3,7-dimethyloct-4-enoic acid
CID 162954909
[(2E,6E,8R,10S)-8,10-dihydroxy-2,6,10-trimethyldodeca-2,6,11-trienyl] acetate
CID 10827791
(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraene-3,5,9-triol
CID 10734640
5,6-dimethylhept-6-ene-1,4-diol
CID 22323961
21-hydroxyhenicosan-2-one
CID 153324955
(5S)-5-hydroxyhexan-2-one
CID 11491928
19-hydroxynonadecan-2-one
CID 123829227

Frequently Asked Questions

What is the IUPAC name of (5S,6E,8R,10R,11E)-8,10,15-trihydroxy-8,12-dimethyl-5-propan-2-ylpentadeca-6,11-dien-2-one?
The IUPAC name of (5S,6E,8R,10R,11E)-8,10,15-trihydroxy-8,12-dimethyl-5-propan-2-ylpentadeca-6,11-dien-2-one (CID 135390797) is (5S,6E,8R,10R,11E)-8,10,15-trihydroxy-8,12-dimethyl-5-propan-2-ylpentadeca-6,11-dien-2-one.
What is the SMILES notation for (5S,6E,8R,10R,11E)-8,10,15-trihydroxy-8,12-dimethyl-5-propan-2-ylpentadeca-6,11-dien-2-one?
The canonical SMILES for (5S,6E,8R,10R,11E)-8,10,15-trihydroxy-8,12-dimethyl-5-propan-2-ylpentadeca-6,11-dien-2-one is CC(=O)CC[C@H](/C=C/[C@](C)(O)C[C@@H](O)/C=C(\C)CCCO)C(C)C.
What is the InChIKey of (5S,6E,8R,10R,11E)-8,10,15-trihydroxy-8,12-dimethyl-5-propan-2-ylpentadeca-6,11-dien-2-one?
The InChIKey is VRYMYLAUIROARJ-RKCAUDIISA-N. The full InChI is InChI=1S/C20H36O4/c1-15(2)18(9-8-17(4)22)10-11-20(5,24)14-19(23)13-16(3)7-6-12-21/h10-11,13,15,18-19,21,23-24H,6-9,12,14H2,1-5H3/b11-10+,16-13+/t18-,19+,20+/m1/s1.
What are the key properties of (5S,6E,8R,10R,11E)-8,10,15-trihydroxy-8,12-dimethyl-5-propan-2-ylpentadeca-6,11-dien-2-one?
(5S,6E,8R,10R,11E)-8,10,15-trihydroxy-8,12-dimethyl-5-propan-2-ylpentadeca-6,11-dien-2-one has a molecular weight of 340.50 g/mol, XLogP of 3.40, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6E,8R,10R,11E)-8,10,15-trihydroxy-8,12-dimethyl-5-propan-2-ylpentadeca-6,11-dien-2-one is sourced from PubChem (CID 135390797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).