(4aS,8aS)-4a-(benzenesulfonyl)-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione

C17H18O5S — CID 134980826

IUPAC(4aS,8aS)-4a-(benzenesulfonyl)-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione
SMILESCC1(C)CC(=O)[C@]2(S(=O)(=O)c3ccccc3)C=CC(=O)C[C@@H]2O1
InChIInChI=1S/C17H18O5S/c1-16(2)11-14(19)17(9-8-12(18)10-15(17)22-16)23(20,21)13-6-4-3-5-7-13/h3-9,15H,10-11H2,1-2H3/t15-,17+/m0/s1
InChIKeyZSAIYSCKBOQDSV-DOTOQJQBSA-N
MW334.39 g/mol
LogP1.86
Rot. Bonds2

About (4aS,8aS)-4a-(benzenesulfonyl)-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione

(4aS,8aS)-4a-(benzenesulfonyl)-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione (PubChem CID 134980826) has the molecular formula C17H18O5S and a molecular weight of 334.39 g/mol. Its IUPAC name is (4aS,8aS)-4a-(benzenesulfonyl)-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione.

Molecular Properties

Compound Name(4aS,8aS)-4a-(benzenesulfonyl)-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione
PubChem CID134980826
Molecular FormulaC17H18O5S
Molecular Weight334.39 g/mol
Exact Mass334.09
IUPAC Name(4aS,8aS)-4a-(benzenesulfonyl)-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione
SMILESCC1(C)CC(=O)[C@]2(S(=O)(=O)c3ccccc3)C=CC(=O)C[C@@H]2O1
InChIInChI=1S/C17H18O5S/c1-16(2)11-14(19)17(9-8-12(18)10-15(17)22-16)23(20,21)13-6-4-3-5-7-13/h3-9,15H,10-11H2,1-2H3/t15-,17+/m0/s1
InChIKeyZSAIYSCKBOQDSV-DOTOQJQBSA-N
XLogP1.86
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4a-(benzenesulfonyl)-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione?
The IUPAC name of (4aS,8aS)-4a-(benzenesulfonyl)-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione (CID 134980826) is (4aS,8aS)-4a-(benzenesulfonyl)-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione.
What is the SMILES notation for (4aS,8aS)-4a-(benzenesulfonyl)-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione?
The canonical SMILES for (4aS,8aS)-4a-(benzenesulfonyl)-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione is CC1(C)CC(=O)[C@]2(S(=O)(=O)c3ccccc3)C=CC(=O)C[C@@H]2O1.
What is the InChIKey of (4aS,8aS)-4a-(benzenesulfonyl)-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione?
The InChIKey is ZSAIYSCKBOQDSV-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H18O5S/c1-16(2)11-14(19)17(9-8-12(18)10-15(17)22-16)23(20,21)13-6-4-3-5-7-13/h3-9,15H,10-11H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of (4aS,8aS)-4a-(benzenesulfonyl)-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione?
(4aS,8aS)-4a-(benzenesulfonyl)-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione has a molecular weight of 334.39 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4a-(benzenesulfonyl)-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione is sourced from PubChem (CID 134980826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).