(4aS,8aR)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione

C18H20O6S — CID 10737496

IUPAC(4aS,8aR)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione
SMILESCOC1=CC(=O)C[C@H]2OC(C)(C)CC(=O)[C@@]12S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20O6S/c1-17(2)11-14(20)18(25(21,22)13-7-5-4-6-8-13)15(23-3)9-12(19)10-16(18)24-17/h4-9,16H,10-11H2,1-3H3/t16-,18-/m1/s1
InChIKeyLVUFXRDMFNMODM-SJLPKXTDSA-N
MW364.42 g/mol
LogP1.84
Rot. Bonds3

About (4aS,8aR)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione

(4aS,8aR)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione (PubChem CID 10737496) has the molecular formula C18H20O6S and a molecular weight of 364.42 g/mol. Its IUPAC name is (4aS,8aR)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione.

Molecular Properties

Compound Name(4aS,8aR)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione
PubChem CID10737496
Molecular FormulaC18H20O6S
Molecular Weight364.42 g/mol
Exact Mass364.10
IUPAC Name(4aS,8aR)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione
SMILESCOC1=CC(=O)C[C@H]2OC(C)(C)CC(=O)[C@@]12S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20O6S/c1-17(2)11-14(20)18(25(21,22)13-7-5-4-6-8-13)15(23-3)9-12(19)10-16(18)24-17/h4-9,16H,10-11H2,1-3H3/t16-,18-/m1/s1
InChIKeyLVUFXRDMFNMODM-SJLPKXTDSA-N
XLogP1.84
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione?
The IUPAC name of (4aS,8aR)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione (CID 10737496) is (4aS,8aR)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione.
What is the SMILES notation for (4aS,8aR)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione?
The canonical SMILES for (4aS,8aR)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione is COC1=CC(=O)C[C@H]2OC(C)(C)CC(=O)[C@@]12S(=O)(=O)c1ccccc1.
What is the InChIKey of (4aS,8aR)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione?
The InChIKey is LVUFXRDMFNMODM-SJLPKXTDSA-N. The full InChI is InChI=1S/C18H20O6S/c1-17(2)11-14(20)18(25(21,22)13-7-5-4-6-8-13)15(23-3)9-12(19)10-16(18)24-17/h4-9,16H,10-11H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of (4aS,8aR)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione?
(4aS,8aR)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione has a molecular weight of 364.42 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4a-(benzenesulfonyl)-5-methoxy-2,2-dimethyl-8,8a-dihydro-3H-chromene-4,7-dione is sourced from PubChem (CID 10737496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).