(3E,7S,8E,10S,13R)-7-hydroxy-10-(2-hydroxypropan-2-yl)-10-methoxy-3,7,13-trimethylcyclotetradeca-3,8-dien-1-one

C21H36O4 — CID 162883340

IUPAC(3E,7S,8E,10S,13R)-7-hydroxy-10-(2-hydroxypropan-2-yl)-10-methoxy-3,7,13-trimethylcyclotetradeca-3,8-dien-1-one
SMILESCO[C@]1(C(C)(C)O)/C=C/[C@@](C)(O)CC/C=C(\C)CC(=O)C[C@H](C)CC1
InChIInChI=1S/C21H36O4/c1-16-8-7-10-20(5,24)12-13-21(25-6,19(3,4)23)11-9-17(2)15-18(22)14-16/h8,12-13,17,23-24H,7,9-11,14-15H2,1-6H3/b13-12+,16-8+/t17-,20+,21+/m1/s1
InChIKeyPUAPJGQBSUWLAY-UBTJDZBVSA-N
MW352.52 g/mol
LogP3.96
Rot. Bonds2

About (3E,7S,8E,10S,13R)-7-hydroxy-10-(2-hydroxypropan-2-yl)-10-methoxy-3,7,13-trimethylcyclotetradeca-3,8-dien-1-one

(3E,7S,8E,10S,13R)-7-hydroxy-10-(2-hydroxypropan-2-yl)-10-methoxy-3,7,13-trimethylcyclotetradeca-3,8-dien-1-one (PubChem CID 162883340) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is (3E,7S,8E,10S,13R)-7-hydroxy-10-(2-hydroxypropan-2-yl)-10-methoxy-3,7,13-trimethylcyclotetradeca-3,8-dien-1-one.

Molecular Properties

Compound Name(3E,7S,8E,10S,13R)-7-hydroxy-10-(2-hydroxypropan-2-yl)-10-methoxy-3,7,13-trimethylcyclotetradeca-3,8-dien-1-one
PubChem CID162883340
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name(3E,7S,8E,10S,13R)-7-hydroxy-10-(2-hydroxypropan-2-yl)-10-methoxy-3,7,13-trimethylcyclotetradeca-3,8-dien-1-one
SMILESCO[C@]1(C(C)(C)O)/C=C/[C@@](C)(O)CC/C=C(\C)CC(=O)C[C@H](C)CC1
InChIInChI=1S/C21H36O4/c1-16-8-7-10-20(5,24)12-13-21(25-6,19(3,4)23)11-9-17(2)15-18(22)14-16/h8,12-13,17,23-24H,7,9-11,14-15H2,1-6H3/b13-12+,16-8+/t17-,20+,21+/m1/s1
InChIKeyPUAPJGQBSUWLAY-UBTJDZBVSA-N
XLogP3.96
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,7S,8E,10S,13R)-7-hydroxy-10-(2-hydroxypropan-2-yl)-10-methoxy-3,7,13-trimethylcyclotetradeca-3,8-dien-1-one?
The IUPAC name of (3E,7S,8E,10S,13R)-7-hydroxy-10-(2-hydroxypropan-2-yl)-10-methoxy-3,7,13-trimethylcyclotetradeca-3,8-dien-1-one (CID 162883340) is (3E,7S,8E,10S,13R)-7-hydroxy-10-(2-hydroxypropan-2-yl)-10-methoxy-3,7,13-trimethylcyclotetradeca-3,8-dien-1-one.
What is the SMILES notation for (3E,7S,8E,10S,13R)-7-hydroxy-10-(2-hydroxypropan-2-yl)-10-methoxy-3,7,13-trimethylcyclotetradeca-3,8-dien-1-one?
The canonical SMILES for (3E,7S,8E,10S,13R)-7-hydroxy-10-(2-hydroxypropan-2-yl)-10-methoxy-3,7,13-trimethylcyclotetradeca-3,8-dien-1-one is CO[C@]1(C(C)(C)O)/C=C/[C@@](C)(O)CC/C=C(\C)CC(=O)C[C@H](C)CC1.
What is the InChIKey of (3E,7S,8E,10S,13R)-7-hydroxy-10-(2-hydroxypropan-2-yl)-10-methoxy-3,7,13-trimethylcyclotetradeca-3,8-dien-1-one?
The InChIKey is PUAPJGQBSUWLAY-UBTJDZBVSA-N. The full InChI is InChI=1S/C21H36O4/c1-16-8-7-10-20(5,24)12-13-21(25-6,19(3,4)23)11-9-17(2)15-18(22)14-16/h8,12-13,17,23-24H,7,9-11,14-15H2,1-6H3/b13-12+,16-8+/t17-,20+,21+/m1/s1.
What are the key properties of (3E,7S,8E,10S,13R)-7-hydroxy-10-(2-hydroxypropan-2-yl)-10-methoxy-3,7,13-trimethylcyclotetradeca-3,8-dien-1-one?
(3E,7S,8E,10S,13R)-7-hydroxy-10-(2-hydroxypropan-2-yl)-10-methoxy-3,7,13-trimethylcyclotetradeca-3,8-dien-1-one has a molecular weight of 352.52 g/mol, XLogP of 3.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7S,8E,10S,13R)-7-hydroxy-10-(2-hydroxypropan-2-yl)-10-methoxy-3,7,13-trimethylcyclotetradeca-3,8-dien-1-one is sourced from PubChem (CID 162883340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).