6-hydroxy-4-(hydroxymethyl)-7-methoxy-2-methylcyclohepta[b]furan-5-one

C12H12O5 — CID 137248627

IUPAC6-hydroxy-4-(hydroxymethyl)-7-methoxy-2-methylcyclohepta[b]furan-5-one
SMILESCOc1cc2oc(C)cc2c(CO)c(=O)c1O
InChIInChI=1S/C12H12O5/c1-6-3-7-8(5-13)11(14)12(15)10(16-2)4-9(7)17-6/h3-4,13H,5H2,1-2H3,(H,14,15)
InChIKeySDXKGQMJRWIUAU-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.31
Rot. Bonds2

About 6-hydroxy-4-(hydroxymethyl)-7-methoxy-2-methylcyclohepta[b]furan-5-one

6-hydroxy-4-(hydroxymethyl)-7-methoxy-2-methylcyclohepta[b]furan-5-one (PubChem CID 137248627) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 6-hydroxy-4-(hydroxymethyl)-7-methoxy-2-methylcyclohepta[b]furan-5-one.

Molecular Properties

Compound Name6-hydroxy-4-(hydroxymethyl)-7-methoxy-2-methylcyclohepta[b]furan-5-one
PubChem CID137248627
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name6-hydroxy-4-(hydroxymethyl)-7-methoxy-2-methylcyclohepta[b]furan-5-one
SMILESCOc1cc2oc(C)cc2c(CO)c(=O)c1O
InChIInChI=1S/C12H12O5/c1-6-3-7-8(5-13)11(14)12(15)10(16-2)4-9(7)17-6/h3-4,13H,5H2,1-2H3,(H,14,15)
InChIKeySDXKGQMJRWIUAU-UHFFFAOYSA-N
XLogP1.31
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-(hydroxymethyl)-7-methoxy-2-methylcyclohepta[b]furan-5-one?
The IUPAC name of 6-hydroxy-4-(hydroxymethyl)-7-methoxy-2-methylcyclohepta[b]furan-5-one (CID 137248627) is 6-hydroxy-4-(hydroxymethyl)-7-methoxy-2-methylcyclohepta[b]furan-5-one.
What is the SMILES notation for 6-hydroxy-4-(hydroxymethyl)-7-methoxy-2-methylcyclohepta[b]furan-5-one?
The canonical SMILES for 6-hydroxy-4-(hydroxymethyl)-7-methoxy-2-methylcyclohepta[b]furan-5-one is COc1cc2oc(C)cc2c(CO)c(=O)c1O.
What is the InChIKey of 6-hydroxy-4-(hydroxymethyl)-7-methoxy-2-methylcyclohepta[b]furan-5-one?
The InChIKey is SDXKGQMJRWIUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-6-3-7-8(5-13)11(14)12(15)10(16-2)4-9(7)17-6/h3-4,13H,5H2,1-2H3,(H,14,15).
What are the key properties of 6-hydroxy-4-(hydroxymethyl)-7-methoxy-2-methylcyclohepta[b]furan-5-one?
6-hydroxy-4-(hydroxymethyl)-7-methoxy-2-methylcyclohepta[b]furan-5-one has a molecular weight of 236.22 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-(hydroxymethyl)-7-methoxy-2-methylcyclohepta[b]furan-5-one is sourced from PubChem (CID 137248627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).