2-[5-[(8S)-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]furan-2-yl]benzoic acid

C21H14O7 — CID 99993432

IUPAC2-[5-[(8S)-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]furan-2-yl]benzoic acid
SMILESO=C1C[C@H](c2ccc(-c3ccccc3C(=O)O)o2)c2cc3c(cc2O1)OCO3
InChIInChI=1S/C21H14O7/c22-20-8-14(13-7-18-19(26-10-25-18)9-17(13)28-20)16-6-5-15(27-16)11-3-1-2-4-12(11)21(23)24/h1-7,9,14H,8,10H2,(H,23,24)/t14-/m0/s1
InChIKeyVWMHHAVNXDHBEC-AWEZNQCLSA-N
MW378.34 g/mol
LogP3.81
Rot. Bonds3

About 2-[5-[(8S)-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]furan-2-yl]benzoic acid

2-[5-[(8S)-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]furan-2-yl]benzoic acid (PubChem CID 99993432) has the molecular formula C21H14O7 and a molecular weight of 378.34 g/mol. Its IUPAC name is 2-[5-[(8S)-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(8S)-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]furan-2-yl]benzoic acid
PubChem CID99993432
Molecular FormulaC21H14O7
Molecular Weight378.34 g/mol
Exact Mass378.07
IUPAC Name2-[5-[(8S)-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]furan-2-yl]benzoic acid
SMILESO=C1C[C@H](c2ccc(-c3ccccc3C(=O)O)o2)c2cc3c(cc2O1)OCO3
InChIInChI=1S/C21H14O7/c22-20-8-14(13-7-18-19(26-10-25-18)9-17(13)28-20)16-6-5-15(27-16)11-3-1-2-4-12(11)21(23)24/h1-7,9,14H,8,10H2,(H,23,24)/t14-/m0/s1
InChIKeyVWMHHAVNXDHBEC-AWEZNQCLSA-N
XLogP3.81
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(8S)-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]furan-2-yl]benzoic acid?
The IUPAC name of 2-[5-[(8S)-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]furan-2-yl]benzoic acid (CID 99993432) is 2-[5-[(8S)-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]furan-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(8S)-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]furan-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[(8S)-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]furan-2-yl]benzoic acid is O=C1C[C@H](c2ccc(-c3ccccc3C(=O)O)o2)c2cc3c(cc2O1)OCO3.
What is the InChIKey of 2-[5-[(8S)-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]furan-2-yl]benzoic acid?
The InChIKey is VWMHHAVNXDHBEC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H14O7/c22-20-8-14(13-7-18-19(26-10-25-18)9-17(13)28-20)16-6-5-15(27-16)11-3-1-2-4-12(11)21(23)24/h1-7,9,14H,8,10H2,(H,23,24)/t14-/m0/s1.
What are the key properties of 2-[5-[(8S)-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]furan-2-yl]benzoic acid?
2-[5-[(8S)-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]furan-2-yl]benzoic acid has a molecular weight of 378.34 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(8S)-6-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-8-yl]furan-2-yl]benzoic acid is sourced from PubChem (CID 99993432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).