(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid

C16H16O7 — CID 907621

IUPAC(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(C)c(O[C@H](C)C(=O)O)ccc12
InChIInChI=1S/C16H16O7/c1-7-10-4-5-12(22-9(3)15(19)20)8(2)14(10)23-16(21)11(7)6-13(17)18/h4-5,9H,6H2,1-3H3,(H,17,18)(H,19,20)/t9-/m1/s1
InChIKeyFHDSEVURCWJFMF-SECBINFHSA-N
MW320.30 g/mol
LogP1.89
Rot. Bonds5

About (2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid

(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid (PubChem CID 907621) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is (2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid
PubChem CID907621
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid
SMILESCc1c(CC(=O)O)c(=O)oc2c(C)c(O[C@H](C)C(=O)O)ccc12
InChIInChI=1S/C16H16O7/c1-7-10-4-5-12(22-9(3)15(19)20)8(2)14(10)23-16(21)11(7)6-13(17)18/h4-5,9H,6H2,1-3H3,(H,17,18)(H,19,20)/t9-/m1/s1
InChIKeyFHDSEVURCWJFMF-SECBINFHSA-N
XLogP1.89
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(7,8-diacetyloxy-4-methyl-2-oxochromen-3-yl)acetic acid
CID 91552092
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid
CID 3470497
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3723610
2-[7-[(2-iodophenyl)methoxy]-4,8-dimethyl-2-oxochromen-3-yl]acetic acid
CID 155531834
(2S)-2-(8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
CID 704611
6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid
CID 3849242
2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)acetic acid
CID 5498524
(2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid
CID 51422538
2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-4-methylsulfanylbutanoic acid
CID 3455673
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187
methyl 2-(7-ethoxy-4,8-dimethyl-2-oxochromen-3-yl)acetate
CID 907353
2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate
CID 7086909

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid?
The IUPAC name of (2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid (CID 907621) is (2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid?
The canonical SMILES for (2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid is Cc1c(CC(=O)O)c(=O)oc2c(C)c(O[C@H](C)C(=O)O)ccc12.
What is the InChIKey of (2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid?
The InChIKey is FHDSEVURCWJFMF-SECBINFHSA-N. The full InChI is InChI=1S/C16H16O7/c1-7-10-4-5-12(22-9(3)15(19)20)8(2)14(10)23-16(21)11(7)6-13(17)18/h4-5,9H,6H2,1-3H3,(H,17,18)(H,19,20)/t9-/m1/s1.
What are the key properties of (2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid?
(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid has a molecular weight of 320.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid is sourced from PubChem (CID 907621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).