(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol

C16H26O3 — CID 90873235

IUPAC(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol
SMILESCO[C@H]1C=CCCC=CCOCC(C)=C[C@@H](C)[C@@H]1O
InChIInChI=1S/C16H26O3/c1-13-11-14(2)16(17)15(18-3)9-7-5-4-6-8-10-19-12-13/h6-9,11,14-17H,4-5,10,12H2,1-3H3/t14-,15+,16+/m1/s1
InChIKeyJJCRJBVNOIMNHG-PMPSAXMXSA-N
MW266.38 g/mol
LogP2.87
Rot. Bonds1

About (5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol

(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol (PubChem CID 90873235) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol.

Molecular Properties

Compound Name(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol
PubChem CID90873235
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol
SMILESCO[C@H]1C=CCCC=CCOCC(C)=C[C@@H](C)[C@@H]1O
InChIInChI=1S/C16H26O3/c1-13-11-14(2)16(17)15(18-3)9-7-5-4-6-8-10-19-12-13/h6-9,11,14-17H,4-5,10,12H2,1-3H3/t14-,15+,16+/m1/s1
InChIKeyJJCRJBVNOIMNHG-PMPSAXMXSA-N
XLogP2.87
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 90960920
12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 78044101
(3R,4S,5S,6E,10E)-5-methoxy-3-methyl-1-oxacyclododeca-6,10-dien-4-ol
CID 11715572
(1S,2R,3Z,12E)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol
CID 67992687
(1S,2R,14S)-14-methoxy-2,4-dimethylcyclotetradeca-3,12-diene-1,7-diol
CID 90960130
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
(4E,6S,7S,8S,9E)-7-hydroxy-8-methoxy-4,6-dimethylcyclotetradeca-4,9-dien-1-one
CID 45100507
[(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-yl] acetate
CID 121257118
(1S,2R,3Z,7R,12E,14S)-7-amino-14-methoxy-2,4-dimethylcyclotetradeca-3,12-dien-1-ol;hydrochloride
CID 71488225
2-[[7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
CID 77143389
2-[[(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-yl]oxy]acetic acid
CID 66563295
(1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
CID 11348675

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol?
The IUPAC name of (5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol (CID 90873235) is (5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol.
What is the SMILES notation for (5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol?
The canonical SMILES for (5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol is CO[C@H]1C=CCCC=CCOCC(C)=C[C@@H](C)[C@@H]1O.
What is the InChIKey of (5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol?
The InChIKey is JJCRJBVNOIMNHG-PMPSAXMXSA-N. The full InChI is InChI=1S/C16H26O3/c1-13-11-14(2)16(17)15(18-3)9-7-5-4-6-8-10-19-12-13/h6-9,11,14-17H,4-5,10,12H2,1-3H3/t14-,15+,16+/m1/s1.
What are the key properties of (5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol?
(5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol has a molecular weight of 266.38 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8,12-trien-6-ol is sourced from PubChem (CID 90873235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).