(7S,9R,10S)-1-(benzenesulfonyl)-7,9,10-trihydroxy-2,2-dimethylundecan-3-one

C19H30O6S — CID 100949000

IUPAC(7S,9R,10S)-1-(benzenesulfonyl)-7,9,10-trihydroxy-2,2-dimethylundecan-3-one
SMILESC[C@H](O)[C@H](O)C[C@@H](O)CCCC(=O)C(C)(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30O6S/c1-14(20)17(22)12-15(21)8-7-11-18(23)19(2,3)13-26(24,25)16-9-5-4-6-10-16/h4-6,9-10,14-15,17,20-22H,7-8,11-13H2,1-3H3/t14-,15-,17+/m0/s1
InChIKeyORTOKFVXFJQWLS-YQQAZPJKSA-N
MW386.51 g/mol
LogP1.72
Rot. Bonds11

About (7S,9R,10S)-1-(benzenesulfonyl)-7,9,10-trihydroxy-2,2-dimethylundecan-3-one

(7S,9R,10S)-1-(benzenesulfonyl)-7,9,10-trihydroxy-2,2-dimethylundecan-3-one (PubChem CID 100949000) has the molecular formula C19H30O6S and a molecular weight of 386.51 g/mol. Its IUPAC name is (7S,9R,10S)-1-(benzenesulfonyl)-7,9,10-trihydroxy-2,2-dimethylundecan-3-one.

Molecular Properties

Compound Name(7S,9R,10S)-1-(benzenesulfonyl)-7,9,10-trihydroxy-2,2-dimethylundecan-3-one
PubChem CID100949000
Molecular FormulaC19H30O6S
Molecular Weight386.51 g/mol
Exact Mass386.18
IUPAC Name(7S,9R,10S)-1-(benzenesulfonyl)-7,9,10-trihydroxy-2,2-dimethylundecan-3-one
SMILESC[C@H](O)[C@H](O)C[C@@H](O)CCCC(=O)C(C)(C)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C19H30O6S/c1-14(20)17(22)12-15(21)8-7-11-18(23)19(2,3)13-26(24,25)16-9-5-4-6-10-16/h4-6,9-10,14-15,17,20-22H,7-8,11-13H2,1-3H3/t14-,15-,17+/m0/s1
InChIKeyORTOKFVXFJQWLS-YQQAZPJKSA-N
XLogP1.72
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.51
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S,9R,10S)-1-(benzenesulfonyl)-7,9,10-trihydroxy-2,2-dimethylundecan-3-one?
The IUPAC name of (7S,9R,10S)-1-(benzenesulfonyl)-7,9,10-trihydroxy-2,2-dimethylundecan-3-one (CID 100949000) is (7S,9R,10S)-1-(benzenesulfonyl)-7,9,10-trihydroxy-2,2-dimethylundecan-3-one.
What is the SMILES notation for (7S,9R,10S)-1-(benzenesulfonyl)-7,9,10-trihydroxy-2,2-dimethylundecan-3-one?
The canonical SMILES for (7S,9R,10S)-1-(benzenesulfonyl)-7,9,10-trihydroxy-2,2-dimethylundecan-3-one is C[C@H](O)[C@H](O)C[C@@H](O)CCCC(=O)C(C)(C)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (7S,9R,10S)-1-(benzenesulfonyl)-7,9,10-trihydroxy-2,2-dimethylundecan-3-one?
The InChIKey is ORTOKFVXFJQWLS-YQQAZPJKSA-N. The full InChI is InChI=1S/C19H30O6S/c1-14(20)17(22)12-15(21)8-7-11-18(23)19(2,3)13-26(24,25)16-9-5-4-6-10-16/h4-6,9-10,14-15,17,20-22H,7-8,11-13H2,1-3H3/t14-,15-,17+/m0/s1.
What are the key properties of (7S,9R,10S)-1-(benzenesulfonyl)-7,9,10-trihydroxy-2,2-dimethylundecan-3-one?
(7S,9R,10S)-1-(benzenesulfonyl)-7,9,10-trihydroxy-2,2-dimethylundecan-3-one has a molecular weight of 386.51 g/mol, XLogP of 1.72, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,9R,10S)-1-(benzenesulfonyl)-7,9,10-trihydroxy-2,2-dimethylundecan-3-one is sourced from PubChem (CID 100949000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).