(6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione

C18H16O5 — CID 11056055

IUPAC(6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@]2(O)CO
InChIInChI=1S/C18H16O5/c1-9-7-23-17-11-4-5-12-10(3-2-6-18(12,22)8-19)14(11)16(21)15(20)13(9)17/h4-5,7,19,22H,2-3,6,8H2,1H3/t18-/m0/s1
InChIKeyTZHMQUSSYNZSTA-SFHVURJKSA-N
MW312.32 g/mol
LogP2.15
Rot. Bonds1

About (6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione

(6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione (PubChem CID 11056055) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is (6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione.

Molecular Properties

Compound Name(6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
PubChem CID11056055
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name(6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@]2(O)CO
InChIInChI=1S/C18H16O5/c1-9-7-23-17-11-4-5-12-10(3-2-6-18(12,22)8-19)14(11)16(21)15(20)13(9)17/h4-5,7,19,22H,2-3,6,8H2,1H3/t18-/m0/s1
InChIKeyTZHMQUSSYNZSTA-SFHVURJKSA-N
XLogP2.15
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The IUPAC name of (6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione (CID 11056055) is (6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione.
What is the SMILES notation for (6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The canonical SMILES for (6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione is Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@]2(O)CO.
What is the InChIKey of (6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The InChIKey is TZHMQUSSYNZSTA-SFHVURJKSA-N. The full InChI is InChI=1S/C18H16O5/c1-9-7-23-17-11-4-5-12-10(3-2-6-18(12,22)8-19)14(11)16(21)15(20)13(9)17/h4-5,7,19,22H,2-3,6,8H2,1H3/t18-/m0/s1.
What are the key properties of (6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione?
(6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione has a molecular weight of 312.32 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-hydroxy-6-(hydroxymethyl)-1-methyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione is sourced from PubChem (CID 11056055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).