4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one

C16H18O7 — CID 95401077

IUPAC4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one
SMILESCc1cc(=O)oc2cc(O[C@@H]3C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12
InChIInChI=1S/C16H18O7/c1-7-4-13(18)23-11-5-8(2-3-9(7)11)22-12-6-10(17)14(19)16(21)15(12)20/h2-5,10,12,14-17,19-21H,6H2,1H3/t10-,12-,14-,15-,16-/m1/s1
InChIKeyIMKMPQXQXHACFR-UTHQJWEXSA-N
MW322.31 g/mol
LogP-0.30
Rot. Bonds2

About 4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one

4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one (PubChem CID 95401077) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one
PubChem CID95401077
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one
SMILESCc1cc(=O)oc2cc(O[C@@H]3C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12
InChIInChI=1S/C16H18O7/c1-7-4-13(18)23-11-5-8(2-3-9(7)11)22-12-6-10(17)14(19)16(21)15(12)20/h2-5,10,12,14-17,19-21H,6H2,1H3/t10-,12-,14-,15-,16-/m1/s1
InChIKeyIMKMPQXQXHACFR-UTHQJWEXSA-N
XLogP-0.30
TPSA120.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one with MolForge

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Related Compounds

7-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 11251068
7-[(2S,3S,4R,6S)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-methylchromen-2-one
CID 167510863
4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one
CID 90901023
7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one;methanol
CID 160690147
7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one
CID 142894149
(3R,6S)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxane-2-carbaldehyde
CID 169435000
7-[(2S,3R,4S,6S)-3-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-methylchromen-2-one
CID 167510910
[(2R,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]phosphonic acid
CID 10643963
2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile
CID 43292403
7-[(2S,5S)-5-[(2S,5S)-5-[(2S,5S)-5-[(2S,5S)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one
CID 131700671
7-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-methylchromen-2-one
CID 7576928
4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one
CID 10708344

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one?
The IUPAC name of 4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one (CID 95401077) is 4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one.
What is the SMILES notation for 4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one?
The canonical SMILES for 4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one is Cc1cc(=O)oc2cc(O[C@@H]3C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)ccc12.
What is the InChIKey of 4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one?
The InChIKey is IMKMPQXQXHACFR-UTHQJWEXSA-N. The full InChI is InChI=1S/C16H18O7/c1-7-4-13(18)23-11-5-8(2-3-9(7)11)22-12-6-10(17)14(19)16(21)15(12)20/h2-5,10,12,14-17,19-21H,6H2,1H3/t10-,12-,14-,15-,16-/m1/s1.
What are the key properties of 4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one?
4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one has a molecular weight of 322.31 g/mol, XLogP of -0.30, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one is sourced from PubChem (CID 95401077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).