trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol

C29H44F6O3 — CID 71449171

IUPACtrans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C\[C@@H]2CC[C@](C)([C@H](C)CC(C)CCCC(O)(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C29H44F6O3/c1-18(9-8-13-27(38,28(30,31)32)29(33,34)35)15-19(2)26(6)14-12-22(25(26,4)5)11-7-10-21-16-23(36)17-24(37)20(21)3/h7,10-11,18-19,22-24,36-38H,3,8-9,12-17H2,1-2,4-6H3/b11-7+,21-10-/t18?,19-,22-,23-,24+,26-/m1/s1
InChIKeyGAXMDQOFIOCLAS-PVAHIVOSSA-N
MW554.66 g/mol
LogP7.67
Rot. Bonds9

About trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol

trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol (PubChem CID 71449171) has the molecular formula C29H44F6O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
PubChem CID71449171
Molecular FormulaC29H44F6O3
Molecular Weight554.66 g/mol
Exact Mass554.32
IUPAC Nametrans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C\[C@@H]2CC[C@](C)([C@H](C)CC(C)CCCC(O)(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C29H44F6O3/c1-18(9-8-13-27(38,28(30,31)32)29(33,34)35)15-19(2)26(6)14-12-22(25(26,4)5)11-7-10-21-16-23(36)17-24(37)20(21)3/h7,10-11,18-19,22-24,36-38H,3,8-9,12-17H2,1-2,4-6H3/b11-7+,21-10-/t18?,19-,22-,23-,24+,26-/m1/s1
InChIKeyGAXMDQOFIOCLAS-PVAHIVOSSA-N
XLogP7.67
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol (CID 71449171) is trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol is C=C1/C(=C\C=C\[C@@H]2CC[C@](C)([C@H](C)CC(C)CCCC(O)(C(F)(F)F)C(F)(F)F)C2(C)C)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
The InChIKey is GAXMDQOFIOCLAS-PVAHIVOSSA-N. The full InChI is InChI=1S/C29H44F6O3/c1-18(9-8-13-27(38,28(30,31)32)29(33,34)35)15-19(2)26(6)14-12-22(25(26,4)5)11-7-10-21-16-23(36)17-24(37)20(21)3/h7,10-11,18-19,22-24,36-38H,3,8-9,12-17H2,1-2,4-6H3/b11-7+,21-10-/t18?,19-,22-,23-,24+,26-/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol?
trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol has a molecular weight of 554.66 g/mol, XLogP of 7.67, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5Z)-4-methylidene-5-[(E)-3-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-9,9,9-trifluoro-8-hydroxy-4-methyl-8-(trifluoromethyl)nonan-2-yl]cyclopentyl]prop-2-enylidene]cyclohexane-1,3-diol is sourced from PubChem (CID 71449171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).