(4S)-5-cyclopentyl-6-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol

C27H33F3O3 — CID 58002963

IUPAC(4S)-5-cyclopentyl-6-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol
SMILESCC(C)c1cc2c(c(C3CCCC3)c1[C@H](O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)O2
InChIInChI=1S/C27H33F3O3/c1-15(2)19-13-21-24(20(31)14-26(3,4)33-21)22(16-7-5-6-8-16)23(19)25(32)17-9-11-18(12-10-17)27(28,29)30/h9-13,15-16,20,25,31-32H,5-8,14H2,1-4H3/t20-,25+/m0/s1
InChIKeyOKPOPAGYQZGPOI-NBGIEHNGSA-N
MW462.55 g/mol
LogP7.16
Rot. Bonds4

About (4S)-5-cyclopentyl-6-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol

(4S)-5-cyclopentyl-6-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol (PubChem CID 58002963) has the molecular formula C27H33F3O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is (4S)-5-cyclopentyl-6-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name(4S)-5-cyclopentyl-6-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol
PubChem CID58002963
Molecular FormulaC27H33F3O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name(4S)-5-cyclopentyl-6-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol
SMILESCC(C)c1cc2c(c(C3CCCC3)c1[C@H](O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)O2
InChIInChI=1S/C27H33F3O3/c1-15(2)19-13-21-24(20(31)14-26(3,4)33-21)22(16-7-5-6-8-16)23(19)25(32)17-9-11-18(12-10-17)27(28,29)30/h9-13,15-16,20,25,31-32H,5-8,14H2,1-4H3/t20-,25+/m0/s1
InChIKeyOKPOPAGYQZGPOI-NBGIEHNGSA-N
XLogP7.16
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-cyclopentyl-6-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol?
The IUPAC name of (4S)-5-cyclopentyl-6-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol (CID 58002963) is (4S)-5-cyclopentyl-6-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol.
What is the SMILES notation for (4S)-5-cyclopentyl-6-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol?
The canonical SMILES for (4S)-5-cyclopentyl-6-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol is CC(C)c1cc2c(c(C3CCCC3)c1[C@H](O)c1ccc(C(F)(F)F)cc1)[C@@H](O)CC(C)(C)O2.
What is the InChIKey of (4S)-5-cyclopentyl-6-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol?
The InChIKey is OKPOPAGYQZGPOI-NBGIEHNGSA-N. The full InChI is InChI=1S/C27H33F3O3/c1-15(2)19-13-21-24(20(31)14-26(3,4)33-21)22(16-7-5-6-8-16)23(19)25(32)17-9-11-18(12-10-17)27(28,29)30/h9-13,15-16,20,25,31-32H,5-8,14H2,1-4H3/t20-,25+/m0/s1.
What are the key properties of (4S)-5-cyclopentyl-6-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol?
(4S)-5-cyclopentyl-6-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol has a molecular weight of 462.55 g/mol, XLogP of 7.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-cyclopentyl-6-[(R)-hydroxy-[4-(trifluoromethyl)phenyl]methyl]-2,2-dimethyl-7-propan-2-yl-3,4-dihydrochromen-4-ol is sourced from PubChem (CID 58002963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).