methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate

C20H16O7 — CID 99993083

IUPACmethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C20H16O7/c1-24-17(21)9-13(11-6-7-15-16(8-11)26-10-25-15)18-19(22)12-4-2-3-5-14(12)27-20(18)23/h2-8,13,22H,9-10H2,1H3/t13-/m0/s1
InChIKeyVABSXQDQQNHUSJ-ZDUSSCGKSA-N
MW368.34 g/mol
LogP2.92
Rot. Bonds4

About methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate

methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate (PubChem CID 99993083) has the molecular formula C20H16O7 and a molecular weight of 368.34 g/mol. Its IUPAC name is methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
PubChem CID99993083
Molecular FormulaC20H16O7
Molecular Weight368.34 g/mol
Exact Mass368.09
IUPAC Namemethyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O
InChIInChI=1S/C20H16O7/c1-24-17(21)9-13(11-6-7-15-16(8-11)26-10-25-15)18-19(22)12-4-2-3-5-14(12)27-20(18)23/h2-8,13,22H,9-10H2,1H3/t13-/m0/s1
InChIKeyVABSXQDQQNHUSJ-ZDUSSCGKSA-N
XLogP2.92
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 124891595
methyl (3S)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(3-hydroxyphenyl)propanoate
CID 99984388
methyl (3R)-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate
CID 99992945
(3R)-3-(1,3-benzodioxol-5-yl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)propanamide
CID 124891079
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 124891148
methyl (3R)-3-(4-hydroxy-2-oxochromen-3-yl)butanoate
CID 71681617
methyl 3-(1,3-benzodioxol-5-yl)-3-[4-[1-(1,3-benzodioxol-5-yl)-3-methoxy-3-oxopropyl]-2,5-dihydroxy-3,6-dioxocyclohexa-1,4-dien-1-yl]propanoate
CID 102564684
3-[2,3-dihydro-1,4-benzodioxin-6-yl-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
CID 59746836
propyl 3-(4-hydroxy-2-oxochromen-3-yl)-3-phenylpropanoate
CID 87781345
3-(4-hydroxy-2-oxochromen-3-yl)-3-(4-methoxyphenyl)propanoic acid
CID 54687528
N-[(3,4-dichlorophenyl)methyl]-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)propanamide
CID 91973523
(3R)-3-(4-hydroxy-2-oxochromen-3-yl)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 124890969

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate?
The IUPAC name of methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate (CID 99993083) is methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate?
The canonical SMILES for methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate is COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(O)c2ccccc2oc1=O.
What is the InChIKey of methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate?
The InChIKey is VABSXQDQQNHUSJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H16O7/c1-24-17(21)9-13(11-6-7-15-16(8-11)26-10-25-15)18-19(22)12-4-2-3-5-14(12)27-20(18)23/h2-8,13,22H,9-10H2,1H3/t13-/m0/s1.
What are the key properties of methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate?
methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate has a molecular weight of 368.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)propanoate is sourced from PubChem (CID 99993083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).