(3Z,5R,6S,7S,8E)-12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol

C16H26F2O3 — CID 71236081

IUPAC(3Z,5R,6S,7S,8E)-12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
SMILESCO[C@H]1/C=C/CCC(F)(F)CCOC/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C16H26F2O3/c1-12-10-13(2)15(19)14(20-3)6-4-5-7-16(17,18)8-9-21-11-12/h4,6,10,13-15,19H,5,7-9,11H2,1-3H3/b6-4+,12-10-/t13-,14+,15+/m1/s1
InChIKeyBDOOAYGKNJNANL-XNOWFPNMSA-N
MW304.38 g/mol
LogP3.34
Rot. Bonds1

About (3Z,5R,6S,7S,8E)-12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol

(3Z,5R,6S,7S,8E)-12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol (PubChem CID 71236081) has the molecular formula C16H26F2O3 and a molecular weight of 304.38 g/mol. Its IUPAC name is (3Z,5R,6S,7S,8E)-12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol.

Molecular Properties

Compound Name(3Z,5R,6S,7S,8E)-12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
PubChem CID71236081
Molecular FormulaC16H26F2O3
Molecular Weight304.38 g/mol
Exact Mass304.19
IUPAC Name(3Z,5R,6S,7S,8E)-12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
SMILESCO[C@H]1/C=C/CCC(F)(F)CCOC/C(C)=C\[C@@H](C)[C@@H]1O
InChIInChI=1S/C16H26F2O3/c1-12-10-13(2)15(19)14(20-3)6-4-5-7-16(17,18)8-9-21-11-12/h4,6,10,13-15,19H,5,7-9,11H2,1-3H3/b6-4+,12-10-/t13-,14+,15+/m1/s1
InChIKeyBDOOAYGKNJNANL-XNOWFPNMSA-N
XLogP3.34
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 53.34
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

(3Z,5R,6S,7S,8E)-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 11708792
(1S,2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
CID 11348675
(1S,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
CID 58516354
(2R,3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
CID 58811401
(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol
CID 66563296
(1S,2R,3Z,12E)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
CID 67992686
(1S,3Z,12E)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
CID 68348225
(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol
CID 70856201
(3Z,12E,14S)-14-methoxy-2,4-dimethyl-7-(trifluoromethyl)cyclotetradeca-3,12-diene-1,7-diol
CID 71215720
(3Z,5R,6S,7S,8E)-13,13-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 71236083
(3Z,5R,6S,7S,8E)-10,10-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 71236096
(3Z,5R,6S,7S,8E)-11,11-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 71236100

Frequently Asked Questions

What is the IUPAC name of (3Z,5R,6S,7S,8E)-12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol?
The IUPAC name of (3Z,5R,6S,7S,8E)-12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol (CID 71236081) is (3Z,5R,6S,7S,8E)-12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol.
What is the SMILES notation for (3Z,5R,6S,7S,8E)-12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol?
The canonical SMILES for (3Z,5R,6S,7S,8E)-12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol is CO[C@H]1/C=C/CCC(F)(F)CCOC/C(C)=C\[C@@H](C)[C@@H]1O.
What is the InChIKey of (3Z,5R,6S,7S,8E)-12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol?
The InChIKey is BDOOAYGKNJNANL-XNOWFPNMSA-N. The full InChI is InChI=1S/C16H26F2O3/c1-12-10-13(2)15(19)14(20-3)6-4-5-7-16(17,18)8-9-21-11-12/h4,6,10,13-15,19H,5,7-9,11H2,1-3H3/b6-4+,12-10-/t13-,14+,15+/m1/s1.
What are the key properties of (3Z,5R,6S,7S,8E)-12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol?
(3Z,5R,6S,7S,8E)-12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol has a molecular weight of 304.38 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5R,6S,7S,8E)-12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol is sourced from PubChem (CID 71236081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).