(1S,3R)-6-methylidene-7-[(E)-2-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]ethenyl]bicyclo[3.1.1]heptane-1,3-diol

C26H38F6O3 — CID 87794263

IUPAC(1S,3R)-6-methylidene-7-[(E)-2-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]ethenyl]bicyclo[3.1.1]heptane-1,3-diol
SMILESC=C1C2C[C@@H](O)C[C@]1(O)C2/C=C/[C@@H]1CC[C@](C)([C@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F)C1(C)C
InChIInChI=1S/C26H38F6O3/c1-15(7-6-11-24(35,25(27,28)29)26(30,31)32)22(5)12-10-17(21(22,3)4)8-9-20-19-13-18(33)14-23(20,34)16(19)2/h8-9,15,17-20,33-35H,2,6-7,10-14H2,1,3-5H3/b9-8+/t15-,17-,18-,19?,20?,22-,23-/m1/s1
InChIKeyKGYNGWLATGGWIS-YULUVXFVSA-N
MW512.58 g/mol
LogP6.34
Rot. Bonds7

About (1S,3R)-6-methylidene-7-[(E)-2-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]ethenyl]bicyclo[3.1.1]heptane-1,3-diol

(1S,3R)-6-methylidene-7-[(E)-2-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]ethenyl]bicyclo[3.1.1]heptane-1,3-diol (PubChem CID 87794263) has the molecular formula C26H38F6O3 and a molecular weight of 512.58 g/mol. Its IUPAC name is (1S,3R)-6-methylidene-7-[(E)-2-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]ethenyl]bicyclo[3.1.1]heptane-1,3-diol.

Molecular Properties

Compound Name(1S,3R)-6-methylidene-7-[(E)-2-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]ethenyl]bicyclo[3.1.1]heptane-1,3-diol
PubChem CID87794263
Molecular FormulaC26H38F6O3
Molecular Weight512.58 g/mol
Exact Mass512.27
IUPAC Name(1S,3R)-6-methylidene-7-[(E)-2-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]ethenyl]bicyclo[3.1.1]heptane-1,3-diol
SMILESC=C1C2C[C@@H](O)C[C@]1(O)C2/C=C/[C@@H]1CC[C@](C)([C@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F)C1(C)C
InChIInChI=1S/C26H38F6O3/c1-15(7-6-11-24(35,25(27,28)29)26(30,31)32)22(5)12-10-17(21(22,3)4)8-9-20-19-13-18(33)14-23(20,34)16(19)2/h8-9,15,17-20,33-35H,2,6-7,10-14H2,1,3-5H3/b9-8+/t15-,17-,18-,19?,20?,22-,23-/m1/s1
InChIKeyKGYNGWLATGGWIS-YULUVXFVSA-N
XLogP6.34
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3R)-6-methylidene-7-[(E)-2-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]ethenyl]bicyclo[3.1.1]heptane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R)-6-methylidene-7-[(E)-2-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]ethenyl]bicyclo[3.1.1]heptane-1,3-diol?
The IUPAC name of (1S,3R)-6-methylidene-7-[(E)-2-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]ethenyl]bicyclo[3.1.1]heptane-1,3-diol (CID 87794263) is (1S,3R)-6-methylidene-7-[(E)-2-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]ethenyl]bicyclo[3.1.1]heptane-1,3-diol.
What is the SMILES notation for (1S,3R)-6-methylidene-7-[(E)-2-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]ethenyl]bicyclo[3.1.1]heptane-1,3-diol?
The canonical SMILES for (1S,3R)-6-methylidene-7-[(E)-2-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]ethenyl]bicyclo[3.1.1]heptane-1,3-diol is C=C1C2C[C@@H](O)C[C@]1(O)C2/C=C/[C@@H]1CC[C@](C)([C@H](C)CCCC(O)(C(F)(F)F)C(F)(F)F)C1(C)C.
What is the InChIKey of (1S,3R)-6-methylidene-7-[(E)-2-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]ethenyl]bicyclo[3.1.1]heptane-1,3-diol?
The InChIKey is KGYNGWLATGGWIS-YULUVXFVSA-N. The full InChI is InChI=1S/C26H38F6O3/c1-15(7-6-11-24(35,25(27,28)29)26(30,31)32)22(5)12-10-17(21(22,3)4)8-9-20-19-13-18(33)14-23(20,34)16(19)2/h8-9,15,17-20,33-35H,2,6-7,10-14H2,1,3-5H3/b9-8+/t15-,17-,18-,19?,20?,22-,23-/m1/s1.
What are the key properties of (1S,3R)-6-methylidene-7-[(E)-2-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]ethenyl]bicyclo[3.1.1]heptane-1,3-diol?
(1S,3R)-6-methylidene-7-[(E)-2-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]ethenyl]bicyclo[3.1.1]heptane-1,3-diol has a molecular weight of 512.58 g/mol, XLogP of 6.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-6-methylidene-7-[(E)-2-[(1S,3R)-2,2,3-trimethyl-3-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)heptan-2-yl]cyclopentyl]ethenyl]bicyclo[3.1.1]heptane-1,3-diol is sourced from PubChem (CID 87794263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).