methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

C20H14O7 — CID 97037809

IUPACmethyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H14O7/c1-23-20(22)18-15(10-6-7-13-14(8-10)25-9-24-13)16-17(27-18)11-4-2-3-5-12(11)26-19(16)21/h2-8,15,18H,9H2,1H3/t15-,18+/m0/s1
InChIKeyBUYSYRZBJJUZQY-MAUKXSAKSA-N
MW366.33 g/mol
LogP2.59
Rot. Bonds2

About methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate

methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (PubChem CID 97037809) has the molecular formula C20H14O7 and a molecular weight of 366.33 g/mol. Its IUPAC name is methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
PubChem CID97037809
Molecular FormulaC20H14O7
Molecular Weight366.33 g/mol
Exact Mass366.07
IUPAC Namemethyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
SMILESCOC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C20H14O7/c1-23-20(22)18-15(10-6-7-13-14(8-10)25-9-24-13)16-17(27-18)11-4-2-3-5-12(11)26-19(16)21/h2-8,15,18H,9H2,1H3/t15-,18+/m0/s1
InChIKeyBUYSYRZBJJUZQY-MAUKXSAKSA-N
XLogP2.59
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972961
3-(1,3-benzodioxol-5-yl)-4-oxo-N-phenyl-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 71827009
methyl (2R,3S)-3-(3,4-difluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037853
methyl (2S,3R)-3-(4-fluorophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037790
methyl 3-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972956
methyl 3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 91972986
methyl (2R,3R)-3-(4-cyanophenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97037847
methyl 3-(1,3-benzodioxol-5-yl)-6-methyl-4-oxo-2,3-dihydrofuro[3,2-c]pyran-2-carboxylate
CID 91973030
methyl (2R,3R)-3-[4-(2-methoxy-2-oxoethoxy)phenyl]-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 97045972
ethyl (2S,3S)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate
CID 96544747
(2S,3R)-3-(7-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxamide
CID 97425420
(2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 139232605

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate (CID 97037809) is methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is COC(=O)[C@@H]1Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
The InChIKey is BUYSYRZBJJUZQY-MAUKXSAKSA-N. The full InChI is InChI=1S/C20H14O7/c1-23-20(22)18-15(10-6-7-13-14(8-10)25-9-24-13)16-17(27-18)11-4-2-3-5-12(11)26-19(16)21/h2-8,15,18H,9H2,1H3/t15-,18+/m0/s1.
What are the key properties of methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate?
methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate has a molecular weight of 366.33 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-(1,3-benzodioxol-5-yl)-4-oxo-2,3-dihydrofuro[3,2-c]chromene-2-carboxylate is sourced from PubChem (CID 97037809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).