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

C19H18O5 — CID 11381798

IUPAC(7S)-7-hydroxy-1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCC1(C)c2ccc3c(c2CC[C@@H]1O)C(=O)C(=O)c1c(CO)coc1-3
InChIInChI=1S/C19H18O5/c1-19(2)12-5-3-11-15(10(12)4-6-13(19)21)17(23)16(22)14-9(7-20)8-24-18(11)14/h3,5,8,13,20-21H,4,6-7H2,1-2H3/t13-/m0/s1
InChIKeyJACUFUQZLAOSFL-ZDUSSCGKSA-N
MW326.35 g/mol
LogP2.40
Rot. Bonds1

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

(7S)-7-hydroxy-1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione (PubChem CID 11381798) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (7S)-7-hydroxy-1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione.

Molecular Properties

Compound Name(7S)-7-hydroxy-1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
PubChem CID11381798
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(7S)-7-hydroxy-1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCC1(C)c2ccc3c(c2CC[C@@H]1O)C(=O)C(=O)c1c(CO)coc1-3
InChIInChI=1S/C19H18O5/c1-19(2)12-5-3-11-15(10(12)4-6-13(19)21)17(23)16(22)14-9(7-20)8-24-18(11)14/h3,5,8,13,20-21H,4,6-7H2,1-2H3/t13-/m0/s1
InChIKeyJACUFUQZLAOSFL-ZDUSSCGKSA-N
XLogP2.40
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.40
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 (7S)-7-hydroxy-1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The IUPAC name of (7S)-7-hydroxy-1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione (CID 11381798) is (7S)-7-hydroxy-1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione.
What is the SMILES notation for (7S)-7-hydroxy-1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The canonical SMILES for (7S)-7-hydroxy-1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione is CC1(C)c2ccc3c(c2CC[C@@H]1O)C(=O)C(=O)c1c(CO)coc1-3.
What is the InChIKey of (7S)-7-hydroxy-1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The InChIKey is JACUFUQZLAOSFL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H18O5/c1-19(2)12-5-3-11-15(10(12)4-6-13(19)21)17(23)16(22)14-9(7-20)8-24-18(11)14/h3,5,8,13,20-21H,4,6-7H2,1-2H3/t13-/m0/s1.
What are the key properties of (7S)-7-hydroxy-1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione?
(7S)-7-hydroxy-1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione has a molecular weight of 326.35 g/mol, XLogP of 2.40, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-hydroxy-1-(hydroxymethyl)-6,6-dimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione is sourced from PubChem (CID 11381798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).