2-(hydroxymethyl)-1,6,6-trimethyl-7,8,9,11a-tetrahydro-3aH-naphtho[1,2-g][1]benzofuran-10,11-dione

C20H22O4 — CID 71481762

IUPAC2-(hydroxymethyl)-1,6,6-trimethyl-7,8,9,11a-tetrahydro-3aH-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCC1=C(CO)OC2c3ccc4c(c3C(=O)C(=O)C12)CCCC4(C)C
InChIInChI=1S/C20H22O4/c1-10-14(9-21)24-19-12-6-7-13-11(5-4-8-20(13,2)3)16(12)18(23)17(22)15(10)19/h6-7,15,19,21H,4-5,8-9H2,1-3H3
InChIKeyRDMLARNZMPQEKB-UHFFFAOYSA-N
MW326.39 g/mol
LogP3.02
Rot. Bonds1

About 2-(hydroxymethyl)-1,6,6-trimethyl-7,8,9,11a-tetrahydro-3aH-naphtho[1,2-g][1]benzofuran-10,11-dione

2-(hydroxymethyl)-1,6,6-trimethyl-7,8,9,11a-tetrahydro-3aH-naphtho[1,2-g][1]benzofuran-10,11-dione (PubChem CID 71481762) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-(hydroxymethyl)-1,6,6-trimethyl-7,8,9,11a-tetrahydro-3aH-naphtho[1,2-g][1]benzofuran-10,11-dione.

Molecular Properties

Compound Name2-(hydroxymethyl)-1,6,6-trimethyl-7,8,9,11a-tetrahydro-3aH-naphtho[1,2-g][1]benzofuran-10,11-dione
PubChem CID71481762
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name2-(hydroxymethyl)-1,6,6-trimethyl-7,8,9,11a-tetrahydro-3aH-naphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCC1=C(CO)OC2c3ccc4c(c3C(=O)C(=O)C12)CCCC4(C)C
InChIInChI=1S/C20H22O4/c1-10-14(9-21)24-19-12-6-7-13-11(5-4-8-20(13,2)3)16(12)18(23)17(22)15(10)19/h6-7,15,19,21H,4-5,8-9H2,1-3H3
InChIKeyRDMLARNZMPQEKB-UHFFFAOYSA-N
XLogP3.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,3aS,11aS)-1,6,6-trimethyl-2,3a,7,8,9,11a-hexahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 34175711
4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
CID 626354
1-amino-2-[(2R)-1-hydroxypropan-2-yl]-8,8-dimethyl-6,7-dihydro-5H-phenanthrene-3,4-dione
CID 71481601
2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethyl dihydrogen phosphate
CID 141471507
2-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)methylamino]ethanesulfonic acid
CID 141471892
(2S)-N-methyl-1-phenylpropan-2-amine;1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
CID 91824805
1-tert-butyl-5,5-dimethyl-6,7,8,9-tetrahydrobenzo[7]annulene
CID 162694173
(4aS,9bR)-6,9b-dimethyl-1,2,3,4a-tetrahydrodibenzothiophen-4-one
CID 102247469
1-cyclohexyl-3-[(1,6,6-trimethyl-10,11-dioxo-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-2-yl)sulfonyl]thiourea
CID 141381053
1,1-dimethyl-3,4-dihydro-2H-chrysene
CID 174256276
(1R)-5,5-dimethyl-1-phenyl-4,6,7,8-tetrahydro-1H-isochromen-3-one
CID 824554
4,4,7-trimethyl-8-(3-methylbut-3-enyl)-2,3-dihydro-1H-naphthalene
CID 177395531

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-1,6,6-trimethyl-7,8,9,11a-tetrahydro-3aH-naphtho[1,2-g][1]benzofuran-10,11-dione?
The IUPAC name of 2-(hydroxymethyl)-1,6,6-trimethyl-7,8,9,11a-tetrahydro-3aH-naphtho[1,2-g][1]benzofuran-10,11-dione (CID 71481762) is 2-(hydroxymethyl)-1,6,6-trimethyl-7,8,9,11a-tetrahydro-3aH-naphtho[1,2-g][1]benzofuran-10,11-dione.
What is the SMILES notation for 2-(hydroxymethyl)-1,6,6-trimethyl-7,8,9,11a-tetrahydro-3aH-naphtho[1,2-g][1]benzofuran-10,11-dione?
The canonical SMILES for 2-(hydroxymethyl)-1,6,6-trimethyl-7,8,9,11a-tetrahydro-3aH-naphtho[1,2-g][1]benzofuran-10,11-dione is CC1=C(CO)OC2c3ccc4c(c3C(=O)C(=O)C12)CCCC4(C)C.
What is the InChIKey of 2-(hydroxymethyl)-1,6,6-trimethyl-7,8,9,11a-tetrahydro-3aH-naphtho[1,2-g][1]benzofuran-10,11-dione?
The InChIKey is RDMLARNZMPQEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-10-14(9-21)24-19-12-6-7-13-11(5-4-8-20(13,2)3)16(12)18(23)17(22)15(10)19/h6-7,15,19,21H,4-5,8-9H2,1-3H3.
What are the key properties of 2-(hydroxymethyl)-1,6,6-trimethyl-7,8,9,11a-tetrahydro-3aH-naphtho[1,2-g][1]benzofuran-10,11-dione?
2-(hydroxymethyl)-1,6,6-trimethyl-7,8,9,11a-tetrahydro-3aH-naphtho[1,2-g][1]benzofuran-10,11-dione has a molecular weight of 326.39 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-1,6,6-trimethyl-7,8,9,11a-tetrahydro-3aH-naphtho[1,2-g][1]benzofuran-10,11-dione is sourced from PubChem (CID 71481762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).