5,6-dihydroxy-2-(2-hydroxy-1-sulfanylpropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one

C15H20O4S — CID 89197466

IUPAC5,6-dihydroxy-2-(2-hydroxy-1-sulfanylpropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
SMILESCc1cc(=O)c(O)c(O)c2c1CC(C(C)(O)CS)CC2
InChIInChI=1S/C15H20O4S/c1-8-5-12(16)14(18)13(17)10-4-3-9(6-11(8)10)15(2,19)7-20/h5,9,19-20H,3-4,6-7H2,1-2H3,(H2,16,17,18)
InChIKeyFEANJBFRPZQIGE-UHFFFAOYSA-N
MW296.39 g/mol
LogP1.55
Rot. Bonds2

About 5,6-dihydroxy-2-(2-hydroxy-1-sulfanylpropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one

5,6-dihydroxy-2-(2-hydroxy-1-sulfanylpropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one (PubChem CID 89197466) has the molecular formula C15H20O4S and a molecular weight of 296.39 g/mol. Its IUPAC name is 5,6-dihydroxy-2-(2-hydroxy-1-sulfanylpropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one.

Molecular Properties

Compound Name5,6-dihydroxy-2-(2-hydroxy-1-sulfanylpropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
PubChem CID89197466
Molecular FormulaC15H20O4S
Molecular Weight296.39 g/mol
Exact Mass296.11
IUPAC Name5,6-dihydroxy-2-(2-hydroxy-1-sulfanylpropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one
SMILESCc1cc(=O)c(O)c(O)c2c1CC(C(C)(O)CS)CC2
InChIInChI=1S/C15H20O4S/c1-8-5-12(16)14(18)13(17)10-4-3-9(6-11(8)10)15(2,19)7-20/h5,9,19-20H,3-4,6-7H2,1-2H3,(H2,16,17,18)
InChIKeyFEANJBFRPZQIGE-UHFFFAOYSA-N
XLogP1.55
TPSA77.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-2-(2-hydroxy-1-sulfanylpropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The IUPAC name of 5,6-dihydroxy-2-(2-hydroxy-1-sulfanylpropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one (CID 89197466) is 5,6-dihydroxy-2-(2-hydroxy-1-sulfanylpropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one.
What is the SMILES notation for 5,6-dihydroxy-2-(2-hydroxy-1-sulfanylpropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The canonical SMILES for 5,6-dihydroxy-2-(2-hydroxy-1-sulfanylpropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one is Cc1cc(=O)c(O)c(O)c2c1CC(C(C)(O)CS)CC2.
What is the InChIKey of 5,6-dihydroxy-2-(2-hydroxy-1-sulfanylpropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
The InChIKey is FEANJBFRPZQIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4S/c1-8-5-12(16)14(18)13(17)10-4-3-9(6-11(8)10)15(2,19)7-20/h5,9,19-20H,3-4,6-7H2,1-2H3,(H2,16,17,18).
What are the key properties of 5,6-dihydroxy-2-(2-hydroxy-1-sulfanylpropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one?
5,6-dihydroxy-2-(2-hydroxy-1-sulfanylpropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one has a molecular weight of 296.39 g/mol, XLogP of 1.55, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-2-(2-hydroxy-1-sulfanylpropan-2-yl)-9-methyl-1,2,3,4-tetrahydrobenzo[7]annulen-7-one is sourced from PubChem (CID 89197466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).