(4S,5R,6Z)-8-(3,3-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol

C18H30F2O3 — CID 71481426

IUPAC(4S,5R,6Z)-8-(3,3-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol
SMILESC=CCCC(F)(F)CCOC/C(C)=C\[C@@H](C)[C@H](O)C(C=C)OC
InChIInChI=1S/C18H30F2O3/c1-6-8-9-18(19,20)10-11-23-13-14(3)12-15(4)17(21)16(7-2)22-5/h6-7,12,15-17,21H,1-2,8-11,13H2,3-5H3/b14-12-/t15-,16?,17+/m1/s1
InChIKeyNTBVAWCFANHTGX-RCRVYXIHSA-N
MW332.43 g/mol
LogP4.14
Rot. Bonds13

About (4S,5R,6Z)-8-(3,3-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol

(4S,5R,6Z)-8-(3,3-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol (PubChem CID 71481426) has the molecular formula C18H30F2O3 and a molecular weight of 332.43 g/mol. Its IUPAC name is (4S,5R,6Z)-8-(3,3-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol.

Molecular Properties

Compound Name(4S,5R,6Z)-8-(3,3-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol
PubChem CID71481426
Molecular FormulaC18H30F2O3
Molecular Weight332.43 g/mol
Exact Mass332.22
IUPAC Name(4S,5R,6Z)-8-(3,3-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol
SMILESC=CCCC(F)(F)CCOC/C(C)=C\[C@@H](C)[C@H](O)C(C=C)OC
InChIInChI=1S/C18H30F2O3/c1-6-8-9-18(19,20)10-11-23-13-14(3)12-15(4)17(21)16(7-2)22-5/h6-7,12,15-17,21H,1-2,8-11,13H2,3-5H3/b14-12-/t15-,16?,17+/m1/s1
InChIKeyNTBVAWCFANHTGX-RCRVYXIHSA-N
XLogP4.14
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-12,12-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 71236081
(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

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6Z)-8-(3,3-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol?
The IUPAC name of (4S,5R,6Z)-8-(3,3-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol (CID 71481426) is (4S,5R,6Z)-8-(3,3-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol.
What is the SMILES notation for (4S,5R,6Z)-8-(3,3-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol?
The canonical SMILES for (4S,5R,6Z)-8-(3,3-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol is C=CCCC(F)(F)CCOC/C(C)=C\[C@@H](C)[C@H](O)C(C=C)OC.
What is the InChIKey of (4S,5R,6Z)-8-(3,3-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol?
The InChIKey is NTBVAWCFANHTGX-RCRVYXIHSA-N. The full InChI is InChI=1S/C18H30F2O3/c1-6-8-9-18(19,20)10-11-23-13-14(3)12-15(4)17(21)16(7-2)22-5/h6-7,12,15-17,21H,1-2,8-11,13H2,3-5H3/b14-12-/t15-,16?,17+/m1/s1.
What are the key properties of (4S,5R,6Z)-8-(3,3-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol?
(4S,5R,6Z)-8-(3,3-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol has a molecular weight of 332.43 g/mol, XLogP of 4.14, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6Z)-8-(3,3-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol is sourced from PubChem (CID 71481426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).