3,8-dihydroxy-3,8a-bis(hydroxymethyl)-5-methyl-9,9a-dihydro-3aH-benzo[f][1]benzofuran-2-one

C15H18O6 — CID 22297226

IUPAC3,8-dihydroxy-3,8a-bis(hydroxymethyl)-5-methyl-9,9a-dihydro-3aH-benzo[f][1]benzofuran-2-one
SMILESCC1=CC=C(O)C2(CO)CC3OC(=O)C(O)(CO)C3C=C12
InChIInChI=1S/C15H18O6/c1-8-2-3-12(18)14(6-16)5-11-10(4-9(8)14)15(20,7-17)13(19)21-11/h2-4,10-11,16-18,20H,5-7H2,1H3
InChIKeyOIIRJSNFKWXNDR-UHFFFAOYSA-N
MW294.30 g/mol
LogP-0.04
Rot. Bonds2

About 3,8-dihydroxy-3,8a-bis(hydroxymethyl)-5-methyl-9,9a-dihydro-3aH-benzo[f][1]benzofuran-2-one

3,8-dihydroxy-3,8a-bis(hydroxymethyl)-5-methyl-9,9a-dihydro-3aH-benzo[f][1]benzofuran-2-one (PubChem CID 22297226) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is 3,8-dihydroxy-3,8a-bis(hydroxymethyl)-5-methyl-9,9a-dihydro-3aH-benzo[f][1]benzofuran-2-one.

Molecular Properties

Compound Name3,8-dihydroxy-3,8a-bis(hydroxymethyl)-5-methyl-9,9a-dihydro-3aH-benzo[f][1]benzofuran-2-one
PubChem CID22297226
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name3,8-dihydroxy-3,8a-bis(hydroxymethyl)-5-methyl-9,9a-dihydro-3aH-benzo[f][1]benzofuran-2-one
SMILESCC1=CC=C(O)C2(CO)CC3OC(=O)C(O)(CO)C3C=C12
InChIInChI=1S/C15H18O6/c1-8-2-3-12(18)14(6-16)5-11-10(4-9(8)14)15(20,7-17)13(19)21-11/h2-4,10-11,16-18,20H,5-7H2,1H3
InChIKeyOIIRJSNFKWXNDR-UHFFFAOYSA-N
XLogP-0.04
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,8-dihydroxy-3,8a-bis(hydroxymethyl)-5-methyl-9,9a-dihydro-3aH-benzo[f][1]benzofuran-2-one?
The IUPAC name of 3,8-dihydroxy-3,8a-bis(hydroxymethyl)-5-methyl-9,9a-dihydro-3aH-benzo[f][1]benzofuran-2-one (CID 22297226) is 3,8-dihydroxy-3,8a-bis(hydroxymethyl)-5-methyl-9,9a-dihydro-3aH-benzo[f][1]benzofuran-2-one.
What is the SMILES notation for 3,8-dihydroxy-3,8a-bis(hydroxymethyl)-5-methyl-9,9a-dihydro-3aH-benzo[f][1]benzofuran-2-one?
The canonical SMILES for 3,8-dihydroxy-3,8a-bis(hydroxymethyl)-5-methyl-9,9a-dihydro-3aH-benzo[f][1]benzofuran-2-one is CC1=CC=C(O)C2(CO)CC3OC(=O)C(O)(CO)C3C=C12.
What is the InChIKey of 3,8-dihydroxy-3,8a-bis(hydroxymethyl)-5-methyl-9,9a-dihydro-3aH-benzo[f][1]benzofuran-2-one?
The InChIKey is OIIRJSNFKWXNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-8-2-3-12(18)14(6-16)5-11-10(4-9(8)14)15(20,7-17)13(19)21-11/h2-4,10-11,16-18,20H,5-7H2,1H3.
What are the key properties of 3,8-dihydroxy-3,8a-bis(hydroxymethyl)-5-methyl-9,9a-dihydro-3aH-benzo[f][1]benzofuran-2-one?
3,8-dihydroxy-3,8a-bis(hydroxymethyl)-5-methyl-9,9a-dihydro-3aH-benzo[f][1]benzofuran-2-one has a molecular weight of 294.30 g/mol, XLogP of -0.04, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dihydroxy-3,8a-bis(hydroxymethyl)-5-methyl-9,9a-dihydro-3aH-benzo[f][1]benzofuran-2-one is sourced from PubChem (CID 22297226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).