(3Z,5R,6S,7S,8E,12Z)-6-ethoxy-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene

C19H29F3O3 — CID 121257123

IUPAC(3Z,5R,6S,7S,8E,12Z)-6-ethoxy-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene
SMILESCCO[C@H]1[C@H](C)/C=C(/C)COC/C=C(\C(F)(F)F)CC/C=C/[C@@H]1OC
InChIInChI=1S/C19H29F3O3/c1-5-25-18-15(3)12-14(2)13-24-11-10-16(19(20,21)22)8-6-7-9-17(18)23-4/h7,9-10,12,15,17-18H,5-6,8,11,13H2,1-4H3/b9-7+,14-12-,16-10-/t15-,17+,18+/m1/s1
InChIKeyOGUMOZXEZFJWET-INXRZPKRSA-N
MW362.43 g/mol
LogP4.84
Rot. Bonds3

About (3Z,5R,6S,7S,8E,12Z)-6-ethoxy-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene

(3Z,5R,6S,7S,8E,12Z)-6-ethoxy-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene (PubChem CID 121257123) has the molecular formula C19H29F3O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3Z,5R,6S,7S,8E,12Z)-6-ethoxy-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene.

Molecular Properties

Compound Name(3Z,5R,6S,7S,8E,12Z)-6-ethoxy-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene
PubChem CID121257123
Molecular FormulaC19H29F3O3
Molecular Weight362.43 g/mol
Exact Mass362.21
IUPAC Name(3Z,5R,6S,7S,8E,12Z)-6-ethoxy-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene
SMILESCCO[C@H]1[C@H](C)/C=C(/C)COC/C=C(\C(F)(F)F)CC/C=C/[C@@H]1OC
InChIInChI=1S/C19H29F3O3/c1-5-25-18-15(3)12-14(2)13-24-11-10-16(19(20,21)22)8-6-7-9-17(18)23-4/h7,9-10,12,15,17-18H,5-6,8,11,13H2,1-4H3/b9-7+,14-12-,16-10-/t15-,17+,18+/m1/s1
InChIKeyOGUMOZXEZFJWET-INXRZPKRSA-N
XLogP4.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z,5R,6S,7S,8E,12Z)-6-ethoxy-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene with MolForge

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Related Compounds

(5R,6S)-5,6-diethoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 134888606
(3Z,5R,6S,7S,8E,12Z)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol
CID 66563296
1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-propan-2-yloxycyclobutane
CID 70791119
1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-methoxycyclobutane
CID 70794062
1-[(E)-4,4-difluoro-5-methylhex-2-enoxy]-2-ethoxycyclobutane
CID 70794080
(3Z,5R,6S,7S,8E,12E)-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol
CID 70856201
(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
(3Z,5R,6S,7S,8E)-11,11-difluoro-7-methoxy-3,5-dimethyl-1-oxacyclotetradeca-3,8-dien-6-ol
CID 71236100
(4S,5R,6Z)-8-(3,3-difluorohept-6-enoxy)-3-methoxy-5,7-dimethylocta-1,6-dien-4-ol
CID 71481426
7-Methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-trien-6-ol
CID 77143390

Frequently Asked Questions

What is the IUPAC name of (3Z,5R,6S,7S,8E,12Z)-6-ethoxy-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene?
The IUPAC name of (3Z,5R,6S,7S,8E,12Z)-6-ethoxy-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene (CID 121257123) is (3Z,5R,6S,7S,8E,12Z)-6-ethoxy-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene.
What is the SMILES notation for (3Z,5R,6S,7S,8E,12Z)-6-ethoxy-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene?
The canonical SMILES for (3Z,5R,6S,7S,8E,12Z)-6-ethoxy-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene is CCO[C@H]1[C@H](C)/C=C(/C)COC/C=C(\C(F)(F)F)CC/C=C/[C@@H]1OC.
What is the InChIKey of (3Z,5R,6S,7S,8E,12Z)-6-ethoxy-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene?
The InChIKey is OGUMOZXEZFJWET-INXRZPKRSA-N. The full InChI is InChI=1S/C19H29F3O3/c1-5-25-18-15(3)12-14(2)13-24-11-10-16(19(20,21)22)8-6-7-9-17(18)23-4/h7,9-10,12,15,17-18H,5-6,8,11,13H2,1-4H3/b9-7+,14-12-,16-10-/t15-,17+,18+/m1/s1.
What are the key properties of (3Z,5R,6S,7S,8E,12Z)-6-ethoxy-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene?
(3Z,5R,6S,7S,8E,12Z)-6-ethoxy-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene has a molecular weight of 362.43 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5R,6S,7S,8E,12Z)-6-ethoxy-7-methoxy-3,5-dimethyl-12-(trifluoromethyl)-1-oxacyclotetradeca-3,8,12-triene is sourced from PubChem (CID 121257123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).