(5S)-5-[(1R,3aS,4R,5R,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluorohexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)-1,1,1-trifluorohexan-2-ol

C30H44F6O3S — CID 134451761

IUPAC(5S)-5-[(1R,3aS,4R,5R,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluorohexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)-1,1,1-trifluorohexan-2-ol
SMILESCC[C@@H]1[C@@H](C(C)CCCC(F)(F)F)CC[C@]2(C)[C@@H]([C@H](C)C(CC(O)C(F)(F)F)S(=O)(=O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C30H44F6O3S/c1-5-22-23(19(2)10-9-16-29(31,32)33)15-17-28(4)24(13-14-25(22)28)20(3)26(18-27(37)30(34,35)36)40(38,39)21-11-7-6-8-12-21/h6-8,11-12,19-20,22-27,37H,5,9-10,13-18H2,1-4H3/t19?,20-,22+,23+,24+,25-,26?,27?,28+/m0/s1
InChIKeyHPNDZPGTGUACMG-QXPLDSLOSA-N
MW598.73 g/mol
LogP8.62
Rot. Bonds11

About (5S)-5-[(1R,3aS,4R,5R,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluorohexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)-1,1,1-trifluorohexan-2-ol

(5S)-5-[(1R,3aS,4R,5R,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluorohexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)-1,1,1-trifluorohexan-2-ol (PubChem CID 134451761) has the molecular formula C30H44F6O3S and a molecular weight of 598.73 g/mol. Its IUPAC name is (5S)-5-[(1R,3aS,4R,5R,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluorohexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)-1,1,1-trifluorohexan-2-ol.

Molecular Properties

Compound Name(5S)-5-[(1R,3aS,4R,5R,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluorohexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)-1,1,1-trifluorohexan-2-ol
PubChem CID134451761
Molecular FormulaC30H44F6O3S
Molecular Weight598.73 g/mol
Exact Mass598.29
IUPAC Name(5S)-5-[(1R,3aS,4R,5R,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluorohexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)-1,1,1-trifluorohexan-2-ol
SMILESCC[C@@H]1[C@@H](C(C)CCCC(F)(F)F)CC[C@]2(C)[C@@H]([C@H](C)C(CC(O)C(F)(F)F)S(=O)(=O)c3ccccc3)CC[C@@H]12
InChIInChI=1S/C30H44F6O3S/c1-5-22-23(19(2)10-9-16-29(31,32)33)15-17-28(4)24(13-14-25(22)28)20(3)26(18-27(37)30(34,35)36)40(38,39)21-11-7-6-8-12-21/h6-8,11-12,19-20,22-27,37H,5,9-10,13-18H2,1-4H3/t19?,20-,22+,23+,24+,25-,26?,27?,28+/m0/s1
InChIKeyHPNDZPGTGUACMG-QXPLDSLOSA-N
XLogP8.62
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.73
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (5S)-5-[(1R,3aS,4R,5R,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluorohexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)-1,1,1-trifluorohexan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(1R,3aS,4R,5R,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluorohexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)-1,1,1-trifluorohexan-2-ol?
The IUPAC name of (5S)-5-[(1R,3aS,4R,5R,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluorohexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)-1,1,1-trifluorohexan-2-ol (CID 134451761) is (5S)-5-[(1R,3aS,4R,5R,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluorohexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)-1,1,1-trifluorohexan-2-ol.
What is the SMILES notation for (5S)-5-[(1R,3aS,4R,5R,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluorohexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)-1,1,1-trifluorohexan-2-ol?
The canonical SMILES for (5S)-5-[(1R,3aS,4R,5R,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluorohexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)-1,1,1-trifluorohexan-2-ol is CC[C@@H]1[C@@H](C(C)CCCC(F)(F)F)CC[C@]2(C)[C@@H]([C@H](C)C(CC(O)C(F)(F)F)S(=O)(=O)c3ccccc3)CC[C@@H]12.
What is the InChIKey of (5S)-5-[(1R,3aS,4R,5R,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluorohexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)-1,1,1-trifluorohexan-2-ol?
The InChIKey is HPNDZPGTGUACMG-QXPLDSLOSA-N. The full InChI is InChI=1S/C30H44F6O3S/c1-5-22-23(19(2)10-9-16-29(31,32)33)15-17-28(4)24(13-14-25(22)28)20(3)26(18-27(37)30(34,35)36)40(38,39)21-11-7-6-8-12-21/h6-8,11-12,19-20,22-27,37H,5,9-10,13-18H2,1-4H3/t19?,20-,22+,23+,24+,25-,26?,27?,28+/m0/s1.
What are the key properties of (5S)-5-[(1R,3aS,4R,5R,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluorohexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)-1,1,1-trifluorohexan-2-ol?
(5S)-5-[(1R,3aS,4R,5R,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluorohexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)-1,1,1-trifluorohexan-2-ol has a molecular weight of 598.73 g/mol, XLogP of 8.62, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(1R,3aS,4R,5R,7aS)-4-ethyl-7a-methyl-5-(6,6,6-trifluorohexan-2-yl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-4-(benzenesulfonyl)-1,1,1-trifluorohexan-2-ol is sourced from PubChem (CID 134451761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).