1-[(1S,3R,5S,6S,8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one

C19H24O5S — CID 139040774

IUPAC1-[(1S,3R,5S,6S,8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one
SMILESCC(=O)C[C@@H]1C[C@@H](C)C[C@@]23OC[C@@H](C[C@]12S(=O)(=O)c1ccccc1)O3
InChIInChI=1S/C19H24O5S/c1-13-8-15(9-14(2)20)18(11-16-12-23-19(18,10-13)24-16)25(21,22)17-6-4-3-5-7-17/h3-7,13,15-16H,8-12H2,1-2H3/t13-,15+,16-,18+,19+/m1/s1
InChIKeyZFNVTMHPBRMARF-AYTJEOJGSA-N
MW364.46 g/mol
LogP2.74
Rot. Bonds4

About 1-[(1S,3R,5S,6S,8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one

1-[(1S,3R,5S,6S,8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one (PubChem CID 139040774) has the molecular formula C19H24O5S and a molecular weight of 364.46 g/mol. Its IUPAC name is 1-[(1S,3R,5S,6S,8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[(1S,3R,5S,6S,8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one
PubChem CID139040774
Molecular FormulaC19H24O5S
Molecular Weight364.46 g/mol
Exact Mass364.13
IUPAC Name1-[(1S,3R,5S,6S,8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one
SMILESCC(=O)C[C@@H]1C[C@@H](C)C[C@@]23OC[C@@H](C[C@]12S(=O)(=O)c1ccccc1)O3
InChIInChI=1S/C19H24O5S/c1-13-8-15(9-14(2)20)18(11-16-12-23-19(18,10-13)24-16)25(21,22)17-6-4-3-5-7-17/h3-7,13,15-16H,8-12H2,1-2H3/t13-,15+,16-,18+,19+/m1/s1
InChIKeyZFNVTMHPBRMARF-AYTJEOJGSA-N
XLogP2.74
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,3R,5S,6S,8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,5S,6S,8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one?
The IUPAC name of 1-[(1S,3R,5S,6S,8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one (CID 139040774) is 1-[(1S,3R,5S,6S,8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one.
What is the SMILES notation for 1-[(1S,3R,5S,6S,8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one?
The canonical SMILES for 1-[(1S,3R,5S,6S,8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one is CC(=O)C[C@@H]1C[C@@H](C)C[C@@]23OC[C@@H](C[C@]12S(=O)(=O)c1ccccc1)O3.
What is the InChIKey of 1-[(1S,3R,5S,6S,8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one?
The InChIKey is ZFNVTMHPBRMARF-AYTJEOJGSA-N. The full InChI is InChI=1S/C19H24O5S/c1-13-8-15(9-14(2)20)18(11-16-12-23-19(18,10-13)24-16)25(21,22)17-6-4-3-5-7-17/h3-7,13,15-16H,8-12H2,1-2H3/t13-,15+,16-,18+,19+/m1/s1.
What are the key properties of 1-[(1S,3R,5S,6S,8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one?
1-[(1S,3R,5S,6S,8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one has a molecular weight of 364.46 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,5S,6S,8R)-6-(benzenesulfonyl)-3-methyl-10,11-dioxatricyclo[6.2.1.01,6]undecan-5-yl]propan-2-one is sourced from PubChem (CID 139040774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).