(7aS,11aS)-4-methyl-7a,10,11,11a-tetrahydro-[1]benzofuro[2,3-h]chromen-2-one

C16H14O3 — CID 101332782

IUPAC(7aS,11aS)-4-methyl-7a,10,11,11a-tetrahydro-[1]benzofuro[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c3c(ccc12)O[C@H]1C=CCC[C@@H]31
InChIInChI=1S/C16H14O3/c1-9-8-14(17)19-16-10(9)6-7-13-15(16)11-4-2-3-5-12(11)18-13/h3,5-8,11-12H,2,4H2,1H3/t11-,12+/m1/s1
InChIKeyAKHZQMZHOZHFBH-NEPJUHHUSA-N
MW254.28 g/mol
LogP3.30
Rot. Bonds

About (7aS,11aS)-4-methyl-7a,10,11,11a-tetrahydro-[1]benzofuro[2,3-h]chromen-2-one

(7aS,11aS)-4-methyl-7a,10,11,11a-tetrahydro-[1]benzofuro[2,3-h]chromen-2-one (PubChem CID 101332782) has the molecular formula C16H14O3 and a molecular weight of 254.28 g/mol. Its IUPAC name is (7aS,11aS)-4-methyl-7a,10,11,11a-tetrahydro-[1]benzofuro[2,3-h]chromen-2-one.

Molecular Properties

Compound Name(7aS,11aS)-4-methyl-7a,10,11,11a-tetrahydro-[1]benzofuro[2,3-h]chromen-2-one
PubChem CID101332782
Molecular FormulaC16H14O3
Molecular Weight254.28 g/mol
Exact Mass254.09
IUPAC Name(7aS,11aS)-4-methyl-7a,10,11,11a-tetrahydro-[1]benzofuro[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c3c(ccc12)O[C@H]1C=CCC[C@@H]31
InChIInChI=1S/C16H14O3/c1-9-8-14(17)19-16-10(9)6-7-13-15(16)11-4-2-3-5-12(11)18-13/h3,5-8,11-12H,2,4H2,1H3/t11-,12+/m1/s1
InChIKeyAKHZQMZHOZHFBH-NEPJUHHUSA-N
XLogP3.30
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 100988378
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CID 6267860
4,10-dimethylpyrano[2,3-f]chromene-2,8-dione
CID 1234115
(10R)-10-(2-methoxyphenyl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione
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4-methylpyrano[2,3-f]chromene-2,8-dione
CID 13165001
(10R)-10-(7-chloro-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione
CID 97487849
(8R)-4-methyl-8-[(E)-2-phenylethenyl]-8,9-dihydrofuro[2,3-h]chromen-2-one
CID 11044919
(10R)-10-(7-methoxy-1,3-benzodioxol-5-yl)-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione
CID 97488180
4,8-dimethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one
CID 907360
4-[[cyclopentyl(methyl)amino]methyl]-7,8-dimethylchromen-2-one
CID 16576387
(4-methyl-2-oxochromen-7-yl) 2-cyclopent-2-en-1-ylacetate
CID 16561735
(4-methyl-2-oxochromen-7-yl) 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 26192868

Frequently Asked Questions

What is the IUPAC name of (7aS,11aS)-4-methyl-7a,10,11,11a-tetrahydro-[1]benzofuro[2,3-h]chromen-2-one?
The IUPAC name of (7aS,11aS)-4-methyl-7a,10,11,11a-tetrahydro-[1]benzofuro[2,3-h]chromen-2-one (CID 101332782) is (7aS,11aS)-4-methyl-7a,10,11,11a-tetrahydro-[1]benzofuro[2,3-h]chromen-2-one.
What is the SMILES notation for (7aS,11aS)-4-methyl-7a,10,11,11a-tetrahydro-[1]benzofuro[2,3-h]chromen-2-one?
The canonical SMILES for (7aS,11aS)-4-methyl-7a,10,11,11a-tetrahydro-[1]benzofuro[2,3-h]chromen-2-one is Cc1cc(=O)oc2c3c(ccc12)O[C@H]1C=CCC[C@@H]31.
What is the InChIKey of (7aS,11aS)-4-methyl-7a,10,11,11a-tetrahydro-[1]benzofuro[2,3-h]chromen-2-one?
The InChIKey is AKHZQMZHOZHFBH-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H14O3/c1-9-8-14(17)19-16-10(9)6-7-13-15(16)11-4-2-3-5-12(11)18-13/h3,5-8,11-12H,2,4H2,1H3/t11-,12+/m1/s1.
What are the key properties of (7aS,11aS)-4-methyl-7a,10,11,11a-tetrahydro-[1]benzofuro[2,3-h]chromen-2-one?
(7aS,11aS)-4-methyl-7a,10,11,11a-tetrahydro-[1]benzofuro[2,3-h]chromen-2-one has a molecular weight of 254.28 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS,11aS)-4-methyl-7a,10,11,11a-tetrahydro-[1]benzofuro[2,3-h]chromen-2-one is sourced from PubChem (CID 101332782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).