(Z,6S)-6-[(1R,3S)-3-[(2S,5S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclopentyl]-2-methyl-3-(3,3,3-trifluoropropyl)hept-3-en-2-ol

C29H42F6O4S — CID 163630872

IUPAC(Z,6S)-6-[(1R,3S)-3-[(2S,5S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclopentyl]-2-methyl-3-(3,3,3-trifluoropropyl)hept-3-en-2-ol
SMILESC[C@H](C(C[C@](C)(O)C(F)(F)F)S(=O)(=O)c1ccccc1)[C@H]1CC[C@@H]([C@@H](C)C/C=C(/CCC(F)(F)F)C(C)(C)O)C1
InChIInChI=1S/C29H42F6O4S/c1-19(11-14-23(26(3,4)36)15-16-28(30,31)32)21-12-13-22(17-21)20(2)25(18-27(5,37)29(33,34)35)40(38,39)24-9-7-6-8-10-24/h6-10,14,19-22,25,36-37H,11-13,15-18H2,1-5H3/b23-14-/t19-,20-,21+,22-,25?,27-/m0/s1
InChIKeyHVYMSCPSOSPOKZ-LGIGVREXSA-N
MW600.71 g/mol
LogP7.65
Rot. Bonds12

About (Z,6S)-6-[(1R,3S)-3-[(2S,5S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclopentyl]-2-methyl-3-(3,3,3-trifluoropropyl)hept-3-en-2-ol

(Z,6S)-6-[(1R,3S)-3-[(2S,5S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclopentyl]-2-methyl-3-(3,3,3-trifluoropropyl)hept-3-en-2-ol (PubChem CID 163630872) has the molecular formula C29H42F6O4S and a molecular weight of 600.71 g/mol. Its IUPAC name is (Z,6S)-6-[(1R,3S)-3-[(2S,5S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclopentyl]-2-methyl-3-(3,3,3-trifluoropropyl)hept-3-en-2-ol.

Molecular Properties

Compound Name(Z,6S)-6-[(1R,3S)-3-[(2S,5S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclopentyl]-2-methyl-3-(3,3,3-trifluoropropyl)hept-3-en-2-ol
PubChem CID163630872
Molecular FormulaC29H42F6O4S
Molecular Weight600.71 g/mol
Exact Mass600.27
IUPAC Name(Z,6S)-6-[(1R,3S)-3-[(2S,5S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclopentyl]-2-methyl-3-(3,3,3-trifluoropropyl)hept-3-en-2-ol
SMILESC[C@H](C(C[C@](C)(O)C(F)(F)F)S(=O)(=O)c1ccccc1)[C@H]1CC[C@@H]([C@@H](C)C/C=C(/CCC(F)(F)F)C(C)(C)O)C1
InChIInChI=1S/C29H42F6O4S/c1-19(11-14-23(26(3,4)36)15-16-28(30,31)32)21-12-13-22(17-21)20(2)25(18-27(5,37)29(33,34)35)40(38,39)24-9-7-6-8-10-24/h6-10,14,19-22,25,36-37H,11-13,15-18H2,1-5H3/b23-14-/t19-,20-,21+,22-,25?,27-/m0/s1
InChIKeyHVYMSCPSOSPOKZ-LGIGVREXSA-N
XLogP7.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.71
LogP ≤ 57.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,6S)-6-[(1R,3S)-3-[(2S,5S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclopentyl]-2-methyl-3-(3,3,3-trifluoropropyl)hept-3-en-2-ol?
The IUPAC name of (Z,6S)-6-[(1R,3S)-3-[(2S,5S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclopentyl]-2-methyl-3-(3,3,3-trifluoropropyl)hept-3-en-2-ol (CID 163630872) is (Z,6S)-6-[(1R,3S)-3-[(2S,5S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclopentyl]-2-methyl-3-(3,3,3-trifluoropropyl)hept-3-en-2-ol.
What is the SMILES notation for (Z,6S)-6-[(1R,3S)-3-[(2S,5S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclopentyl]-2-methyl-3-(3,3,3-trifluoropropyl)hept-3-en-2-ol?
The canonical SMILES for (Z,6S)-6-[(1R,3S)-3-[(2S,5S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclopentyl]-2-methyl-3-(3,3,3-trifluoropropyl)hept-3-en-2-ol is C[C@H](C(C[C@](C)(O)C(F)(F)F)S(=O)(=O)c1ccccc1)[C@H]1CC[C@@H]([C@@H](C)C/C=C(/CCC(F)(F)F)C(C)(C)O)C1.
What is the InChIKey of (Z,6S)-6-[(1R,3S)-3-[(2S,5S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclopentyl]-2-methyl-3-(3,3,3-trifluoropropyl)hept-3-en-2-ol?
The InChIKey is HVYMSCPSOSPOKZ-LGIGVREXSA-N. The full InChI is InChI=1S/C29H42F6O4S/c1-19(11-14-23(26(3,4)36)15-16-28(30,31)32)21-12-13-22(17-21)20(2)25(18-27(5,37)29(33,34)35)40(38,39)24-9-7-6-8-10-24/h6-10,14,19-22,25,36-37H,11-13,15-18H2,1-5H3/b23-14-/t19-,20-,21+,22-,25?,27-/m0/s1.
What are the key properties of (Z,6S)-6-[(1R,3S)-3-[(2S,5S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclopentyl]-2-methyl-3-(3,3,3-trifluoropropyl)hept-3-en-2-ol?
(Z,6S)-6-[(1R,3S)-3-[(2S,5S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclopentyl]-2-methyl-3-(3,3,3-trifluoropropyl)hept-3-en-2-ol has a molecular weight of 600.71 g/mol, XLogP of 7.65, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6S)-6-[(1R,3S)-3-[(2S,5S)-3-(benzenesulfonyl)-6,6,6-trifluoro-5-hydroxy-5-methylhexan-2-yl]cyclopentyl]-2-methyl-3-(3,3,3-trifluoropropyl)hept-3-en-2-ol is sourced from PubChem (CID 163630872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).