(1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol

C17H30O3 — CID 67992687

IUPAC(1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol
SMILESCOC1/C=C/CCCCC(O)CC/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C17H30O3/c1-13-10-11-15(18)8-6-4-5-7-9-16(20-3)17(19)14(2)12-13/h7,9,12,14-19H,4-6,8,10-11H2,1-3H3/b9-7+,13-12-/t14-,15?,16?,17+/m1/s1
InChIKeyGUNQQIFKLKWFEK-KJDPASESSA-N
MW282.42 g/mol
LogP3.22
Rot. Bonds1

About (1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol

(1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol (PubChem CID 67992687) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is (1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol.

Molecular Properties

Compound Name(1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol
PubChem CID67992687
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name(1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol
SMILESCOC1/C=C/CCCCC(O)CC/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C17H30O3/c1-13-10-11-15(18)8-6-4-5-7-9-16(20-3)17(19)14(2)12-13/h7,9,12,14-19H,4-6,8,10-11H2,1-3H3/b9-7+,13-12-/t14-,15?,16?,17+/m1/s1
InChIKeyGUNQQIFKLKWFEK-KJDPASESSA-N
XLogP3.22
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol with MolForge

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Related Compounds

(1S,2R,14S)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol
CID 90960130
(1S,2R,3Z,7R,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol;hydrochloride
CID 71488225
(4E,6S,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-one
CID 45100507
(1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
CID 11348675
(2R,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
CID 91391151
(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 90960920
(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol
CID 90873235
12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 78044101
[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate
CID 121257118
(2E,4Z,6S,7S,8S,9E)-6,7-dihydroxy-8-methoxycyclotetradeca-2,4,9-trien-1-one
CID 24859784
[(2E)-8-methylcyclooct-2-en-1-yl] acetate
CID 159103280
2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5,12-trimethyl-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
CID 70856200

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol?
The IUPAC name of (1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol (CID 67992687) is (1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol.
What is the SMILES notation for (1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol?
The canonical SMILES for (1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol is COC1/C=C/CCCCC(O)CC/C(C)=C\[C@@H](C)[C@@H]1O.
What is the InChIKey of (1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol?
The InChIKey is GUNQQIFKLKWFEK-KJDPASESSA-N. The full InChI is InChI=1S/C17H30O3/c1-13-10-11-15(18)8-6-4-5-7-9-16(20-3)17(19)14(2)12-13/h7,9,12,14-19H,4-6,8,10-11H2,1-3H3/b9-7+,13-12-/t14-,15?,16?,17+/m1/s1.
What are the key properties of (1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol?
(1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol has a molecular weight of 282.42 g/mol, XLogP of 3.22, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol is sourced from PubChem (CID 67992687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).