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

C19H20O4 — CID 23252570

IUPAC(1S)-1-(hydroxymethyl)-6,6-dimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCC1(C)CCCc2c1ccc1c2C(=O)C(=O)C2=C1OC[C@@H]2CO
InChIInChI=1S/C19H20O4/c1-19(2)7-3-4-11-13(19)6-5-12-15(11)17(22)16(21)14-10(8-20)9-23-18(12)14/h5-6,10,20H,3-4,7-9H2,1-2H3/t10-/m0/s1
InChIKeyRLHQXRPMHRPPEA-JTQLQIEISA-N
MW312.37 g/mol
LogP2.42
Rot. Bonds1

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

(1S)-1-(hydroxymethyl)-6,6-dimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione (PubChem CID 23252570) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is (1S)-1-(hydroxymethyl)-6,6-dimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione.

Molecular Properties

Compound Name(1S)-1-(hydroxymethyl)-6,6-dimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
PubChem CID23252570
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name(1S)-1-(hydroxymethyl)-6,6-dimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCC1(C)CCCc2c1ccc1c2C(=O)C(=O)C2=C1OC[C@@H]2CO
InChIInChI=1S/C19H20O4/c1-19(2)7-3-4-11-13(19)6-5-12-15(11)17(22)16(21)14-10(8-20)9-23-18(12)14/h5-6,10,20H,3-4,7-9H2,1-2H3/t10-/m0/s1
InChIKeyRLHQXRPMHRPPEA-JTQLQIEISA-N
XLogP2.42
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (1S)-1-(hydroxymethyl)-6,6-dimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The IUPAC name of (1S)-1-(hydroxymethyl)-6,6-dimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione (CID 23252570) is (1S)-1-(hydroxymethyl)-6,6-dimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione.
What is the SMILES notation for (1S)-1-(hydroxymethyl)-6,6-dimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The canonical SMILES for (1S)-1-(hydroxymethyl)-6,6-dimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione is CC1(C)CCCc2c1ccc1c2C(=O)C(=O)C2=C1OC[C@@H]2CO.
What is the InChIKey of (1S)-1-(hydroxymethyl)-6,6-dimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione?
The InChIKey is RLHQXRPMHRPPEA-JTQLQIEISA-N. The full InChI is InChI=1S/C19H20O4/c1-19(2)7-3-4-11-13(19)6-5-12-15(11)17(22)16(21)14-10(8-20)9-23-18(12)14/h5-6,10,20H,3-4,7-9H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-(hydroxymethyl)-6,6-dimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione?
(1S)-1-(hydroxymethyl)-6,6-dimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione has a molecular weight of 312.37 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(hydroxymethyl)-6,6-dimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione is sourced from PubChem (CID 23252570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).