1-(3,4,5a,9-tetrahydroxy-10-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromen-8-yl)ethanone

C19H18O6 — CID 163863889

IUPAC1-(3,4,5a,9-tetrahydroxy-10-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromen-8-yl)ethanone
SMILESCC(=O)c1cc2c(c(C)c1O)C1Cc3ccc(O)c(O)c3OC1(O)C2
InChIInChI=1S/C19H18O6/c1-8-15-11(5-12(9(2)20)16(8)22)7-19(24)13(15)6-10-3-4-14(21)17(23)18(10)25-19/h3-5,13,21-24H,6-7H2,1-2H3
InChIKeyPEXPHQPDXQVFML-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.28
Rot. Bonds1

About 1-(3,4,5a,9-tetrahydroxy-10-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromen-8-yl)ethanone

1-(3,4,5a,9-tetrahydroxy-10-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromen-8-yl)ethanone (PubChem CID 163863889) has the molecular formula C19H18O6 and a molecular weight of 342.35 g/mol. Its IUPAC name is 1-(3,4,5a,9-tetrahydroxy-10-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromen-8-yl)ethanone.

Molecular Properties

Compound Name1-(3,4,5a,9-tetrahydroxy-10-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromen-8-yl)ethanone
PubChem CID163863889
Molecular FormulaC19H18O6
Molecular Weight342.35 g/mol
Exact Mass342.11
IUPAC Name1-(3,4,5a,9-tetrahydroxy-10-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromen-8-yl)ethanone
SMILESCC(=O)c1cc2c(c(C)c1O)C1Cc3ccc(O)c(O)c3OC1(O)C2
InChIInChI=1S/C19H18O6/c1-8-15-11(5-12(9(2)20)16(8)22)7-19(24)13(15)6-10-3-4-14(21)17(23)18(10)25-19/h3-5,13,21-24H,6-7H2,1-2H3
InChIKeyPEXPHQPDXQVFML-UHFFFAOYSA-N
XLogP2.28
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(7-hydroxy-2,2,8-trimethyl-3,4-dihydrochromen-6-yl)ethanone
CID 12529749
5a,8,9-trihydroxy-3-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromene-4-carbonitrile
CID 163667904
1-(4-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl)ethanone
CID 121003381
1-(6-hydroxy-2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 83877984
1-(2,3-dihydroxy-4,5-dimethylphenyl)ethanone
CID 117278320
1-(7-chloro-6-hydroxy-2,3-dihydro-1-benzofuran-5-yl)ethanone
CID 83885873
1-(3-acetyl-2-hydroxy-5-methylphenyl)ethanone;dichloromethane
CID 159502600
(1R,10S,11R)-6-acetyl-10-hydroxy-4,16,21-trimethyl-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3(8),6,13(18),14,16-pentaen-5-one
CID 118243855
1-(6-amino-2,2-difluoro-7-hydroxy-1,3-benzodioxol-5-yl)ethanone
CID 169152803
1-[2-hydroxy-5-methyl-3-[(4-methylphenyl)iminomethyl]phenyl]ethanone
CID 136760126
(6-hydroxy-2,7,8-trimethyl-3,4-dihydrochromen-2-yl) acetate
CID 70637977
1-(2,2,3,3,4-pentamethyl-1H-inden-5-yl)ethanone
CID 59977850

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5a,9-tetrahydroxy-10-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromen-8-yl)ethanone?
The IUPAC name of 1-(3,4,5a,9-tetrahydroxy-10-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromen-8-yl)ethanone (CID 163863889) is 1-(3,4,5a,9-tetrahydroxy-10-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromen-8-yl)ethanone.
What is the SMILES notation for 1-(3,4,5a,9-tetrahydroxy-10-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromen-8-yl)ethanone?
The canonical SMILES for 1-(3,4,5a,9-tetrahydroxy-10-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromen-8-yl)ethanone is CC(=O)c1cc2c(c(C)c1O)C1Cc3ccc(O)c(O)c3OC1(O)C2.
What is the InChIKey of 1-(3,4,5a,9-tetrahydroxy-10-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromen-8-yl)ethanone?
The InChIKey is PEXPHQPDXQVFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O6/c1-8-15-11(5-12(9(2)20)16(8)22)7-19(24)13(15)6-10-3-4-14(21)17(23)18(10)25-19/h3-5,13,21-24H,6-7H2,1-2H3.
What are the key properties of 1-(3,4,5a,9-tetrahydroxy-10-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromen-8-yl)ethanone?
1-(3,4,5a,9-tetrahydroxy-10-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromen-8-yl)ethanone has a molecular weight of 342.35 g/mol, XLogP of 2.28, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5a,9-tetrahydroxy-10-methyl-10b,11-dihydro-6H-indeno[2,1-b]chromen-8-yl)ethanone is sourced from PubChem (CID 163863889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).