(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(Z)-3-(trifluoromethyl)hex-2-enoxy]octa-1,6-dien-4-ol

C18H29F3O3 — CID 137427837

IUPAC(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(Z)-3-(trifluoromethyl)hex-2-enoxy]octa-1,6-dien-4-ol
SMILESC=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)COC/C=C(/CCC)C(F)(F)F
InChIInChI=1S/C18H29F3O3/c1-6-8-15(18(19,20)21)9-10-24-12-13(3)11-14(4)17(22)16(7-2)23-5/h7,9,11,14,16-17,22H,2,6,8,10,12H2,1,3-5H3/b13-11-,15-9-/t14-,16+,17+/m1/s1
InChIKeyRYNYHDCODALCFZ-HQKKGYJXSA-N
MW350.42 g/mol
LogP4.44
Rot. Bonds11

About (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(Z)-3-(trifluoromethyl)hex-2-enoxy]octa-1,6-dien-4-ol

(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(Z)-3-(trifluoromethyl)hex-2-enoxy]octa-1,6-dien-4-ol (PubChem CID 137427837) has the molecular formula C18H29F3O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(Z)-3-(trifluoromethyl)hex-2-enoxy]octa-1,6-dien-4-ol.

Molecular Properties

Compound Name(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(Z)-3-(trifluoromethyl)hex-2-enoxy]octa-1,6-dien-4-ol
PubChem CID137427837
Molecular FormulaC18H29F3O3
Molecular Weight350.42 g/mol
Exact Mass350.21
IUPAC Name(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(Z)-3-(trifluoromethyl)hex-2-enoxy]octa-1,6-dien-4-ol
SMILESC=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)COC/C=C(/CCC)C(F)(F)F
InChIInChI=1S/C18H29F3O3/c1-6-8-15(18(19,20)21)9-10-24-12-13(3)11-14(4)17(22)16(7-2)23-5/h7,9,11,14,16-17,22H,2,6,8,10,12H2,1,3-5H3/b13-11-,15-9-/t14-,16+,17+/m1/s1
InChIKeyRYNYHDCODALCFZ-HQKKGYJXSA-N
XLogP4.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 54.44
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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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(Z)-3-(trifluoromethyl)hex-2-enoxy]octa-1,6-dien-4-ol?
The IUPAC name of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(Z)-3-(trifluoromethyl)hex-2-enoxy]octa-1,6-dien-4-ol (CID 137427837) is (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(Z)-3-(trifluoromethyl)hex-2-enoxy]octa-1,6-dien-4-ol.
What is the SMILES notation for (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(Z)-3-(trifluoromethyl)hex-2-enoxy]octa-1,6-dien-4-ol?
The canonical SMILES for (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(Z)-3-(trifluoromethyl)hex-2-enoxy]octa-1,6-dien-4-ol is C=C[C@H](OC)[C@@H](O)[C@H](C)/C=C(/C)COC/C=C(/CCC)C(F)(F)F.
What is the InChIKey of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(Z)-3-(trifluoromethyl)hex-2-enoxy]octa-1,6-dien-4-ol?
The InChIKey is RYNYHDCODALCFZ-HQKKGYJXSA-N. The full InChI is InChI=1S/C18H29F3O3/c1-6-8-15(18(19,20)21)9-10-24-12-13(3)11-14(4)17(22)16(7-2)23-5/h7,9,11,14,16-17,22H,2,6,8,10,12H2,1,3-5H3/b13-11-,15-9-/t14-,16+,17+/m1/s1.
What are the key properties of (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(Z)-3-(trifluoromethyl)hex-2-enoxy]octa-1,6-dien-4-ol?
(3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(Z)-3-(trifluoromethyl)hex-2-enoxy]octa-1,6-dien-4-ol has a molecular weight of 350.42 g/mol, XLogP of 4.44, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R,6Z)-3-methoxy-5,7-dimethyl-8-[(Z)-3-(trifluoromethyl)hex-2-enoxy]octa-1,6-dien-4-ol is sourced from PubChem (CID 137427837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).