7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-methyl-3-phenylchromen-2-one

C23H25NO6 — CID 129099731

IUPAC7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-methyl-3-phenylchromen-2-one
SMILESCc1c(-c2ccccc2)c(=O)oc2cc(NC3C(C)OC(CO)C(O)C3O)ccc12
InChIInChI=1S/C23H25NO6/c1-12-16-9-8-15(24-20-13(2)29-18(11-25)21(26)22(20)27)10-17(16)30-23(28)19(12)14-6-4-3-5-7-14/h3-10,13,18,20-22,24-27H,11H2,1-2H3
InChIKeyBSULGNLMFBBIIP-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.05
Rot. Bonds4

About 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-methyl-3-phenylchromen-2-one

7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-methyl-3-phenylchromen-2-one (PubChem CID 129099731) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-methyl-3-phenylchromen-2-one.

Molecular Properties

Compound Name7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-methyl-3-phenylchromen-2-one
PubChem CID129099731
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-methyl-3-phenylchromen-2-one
SMILESCc1c(-c2ccccc2)c(=O)oc2cc(NC3C(C)OC(CO)C(O)C3O)ccc12
InChIInChI=1S/C23H25NO6/c1-12-16-9-8-15(24-20-13(2)29-18(11-25)21(26)22(20)27)10-17(16)30-23(28)19(12)14-6-4-3-5-7-14/h3-10,13,18,20-22,24-27H,11H2,1-2H3
InChIKeyBSULGNLMFBBIIP-UHFFFAOYSA-N
XLogP2.05
TPSA112.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-methyl-3-phenylchromen-2-one with MolForge

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Related Compounds

4-methyl-3-pyridin-4-yl-7-[[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087901
4-methyl-3-pyridin-2-yl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129099732
7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-pyridin-2-yl-4-(trifluoromethyl)chromen-2-one
CID 129100297
7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-3-methylchromen-2-one
CID 129099727
4-acetyl-3-methyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782844
3-phenyl-7-[[(2S,4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782809
4-methyl-7-[[(2R,4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 140782833
3-thiophen-2-yl-4-(trifluoromethyl)-7-[[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 162565244
4,6-dimethyl-3,7-diphenylpyrano[3,2-g]chromene-2,8-dione
CID 3437445
3-methyl-7-[[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 118450104
3-methyl-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129100316
4-iodo-7-[[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129100348

Frequently Asked Questions

What is the IUPAC name of 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-methyl-3-phenylchromen-2-one?
The IUPAC name of 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-methyl-3-phenylchromen-2-one (CID 129099731) is 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-methyl-3-phenylchromen-2-one.
What is the SMILES notation for 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-methyl-3-phenylchromen-2-one?
The canonical SMILES for 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-methyl-3-phenylchromen-2-one is Cc1c(-c2ccccc2)c(=O)oc2cc(NC3C(C)OC(CO)C(O)C3O)ccc12.
What is the InChIKey of 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-methyl-3-phenylchromen-2-one?
The InChIKey is BSULGNLMFBBIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-12-16-9-8-15(24-20-13(2)29-18(11-25)21(26)22(20)27)10-17(16)30-23(28)19(12)14-6-4-3-5-7-14/h3-10,13,18,20-22,24-27H,11H2,1-2H3.
What are the key properties of 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-methyl-3-phenylchromen-2-one?
7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-methyl-3-phenylchromen-2-one has a molecular weight of 411.45 g/mol, XLogP of 2.05, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]amino]-4-methyl-3-phenylchromen-2-one is sourced from PubChem (CID 129099731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).