(3S,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2-methylheptane-2,3-diol

C24H38O5S — CID 13006279

IUPAC(3S,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2-methylheptane-2,3-diol
SMILESC[C@H](C(C[C@H](O)C(C)(C)O)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C24H38O5S/c1-16(18-12-13-19-20(25)11-8-14-24(18,19)4)21(15-22(26)23(2,3)27)30(28,29)17-9-6-5-7-10-17/h5-7,9-10,16,18-22,25-27H,8,11-15H2,1-4H3/t16-,18+,19-,20-,21?,22-,24+/m0/s1
InChIKeyKPUPASQXDHGEHO-BRUOWNHUSA-N
MW438.63 g/mol
LogP3.56
Rot. Bonds7

About (3S,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2-methylheptane-2,3-diol

(3S,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2-methylheptane-2,3-diol (PubChem CID 13006279) has the molecular formula C24H38O5S and a molecular weight of 438.63 g/mol. Its IUPAC name is (3S,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2-methylheptane-2,3-diol.

Molecular Properties

Compound Name(3S,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2-methylheptane-2,3-diol
PubChem CID13006279
Molecular FormulaC24H38O5S
Molecular Weight438.63 g/mol
Exact Mass438.24
IUPAC Name(3S,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2-methylheptane-2,3-diol
SMILESC[C@H](C(C[C@H](O)C(C)(C)O)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C24H38O5S/c1-16(18-12-13-19-20(25)11-8-14-24(18,19)4)21(15-22(26)23(2,3)27)30(28,29)17-9-6-5-7-10-17/h5-7,9-10,16,18-22,25-27H,8,11-15H2,1-4H3/t16-,18+,19-,20-,21?,22-,24+/m0/s1
InChIKeyKPUPASQXDHGEHO-BRUOWNHUSA-N
XLogP3.56
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.63
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2-methylheptane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2-methylheptane-2,3-diol?
The IUPAC name of (3S,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2-methylheptane-2,3-diol (CID 13006279) is (3S,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2-methylheptane-2,3-diol.
What is the SMILES notation for (3S,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2-methylheptane-2,3-diol?
The canonical SMILES for (3S,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2-methylheptane-2,3-diol is C[C@H](C(C[C@H](O)C(C)(C)O)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (3S,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2-methylheptane-2,3-diol?
The InChIKey is KPUPASQXDHGEHO-BRUOWNHUSA-N. The full InChI is InChI=1S/C24H38O5S/c1-16(18-12-13-19-20(25)11-8-14-24(18,19)4)21(15-22(26)23(2,3)27)30(28,29)17-9-6-5-7-10-17/h5-7,9-10,16,18-22,25-27H,8,11-15H2,1-4H3/t16-,18+,19-,20-,21?,22-,24+/m0/s1.
What are the key properties of (3S,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2-methylheptane-2,3-diol?
(3S,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2-methylheptane-2,3-diol has a molecular weight of 438.63 g/mol, XLogP of 3.56, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-[(1R,3aR,4S,7aR)-4-hydroxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-(benzenesulfonyl)-2-methylheptane-2,3-diol is sourced from PubChem (CID 13006279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).