(2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]-2-phenylacetic acid

C22H20O6 — CID 40545307

IUPAC(2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]-2-phenylacetic acid
SMILESCOc1ccc2c3c(c(=O)oc2c1O[C@@H](C(=O)O)c1ccccc1)CCCC3
InChIInChI=1S/C22H20O6/c1-26-17-12-11-15-14-9-5-6-10-16(14)22(25)28-19(15)20(17)27-18(21(23)24)13-7-3-2-4-8-13/h2-4,7-8,11-12,18H,5-6,9-10H2,1H3,(H,23,24)/t18-/m1/s1
InChIKeyAAVOLAGLUBQSRJ-GOSISDBHSA-N
MW380.40 g/mol
LogP3.89
Rot. Bonds5

About (2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]-2-phenylacetic acid

(2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]-2-phenylacetic acid (PubChem CID 40545307) has the molecular formula C22H20O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is (2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]-2-phenylacetic acid.

Molecular Properties

Compound Name(2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]-2-phenylacetic acid
PubChem CID40545307
Molecular FormulaC22H20O6
Molecular Weight380.40 g/mol
Exact Mass380.13
IUPAC Name(2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]-2-phenylacetic acid
SMILESCOc1ccc2c3c(c(=O)oc2c1O[C@@H](C(=O)O)c1ccccc1)CCCC3
InChIInChI=1S/C22H20O6/c1-26-17-12-11-15-14-9-5-6-10-16(14)22(25)28-19(15)20(17)27-18(21(23)24)13-7-3-2-4-8-13/h2-4,7-8,11-12,18H,5-6,9-10H2,1H3,(H,23,24)/t18-/m1/s1
InChIKeyAAVOLAGLUBQSRJ-GOSISDBHSA-N
XLogP3.89
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]-2-phenylacetic acid?
The IUPAC name of (2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]-2-phenylacetic acid (CID 40545307) is (2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]-2-phenylacetic acid.
What is the SMILES notation for (2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]-2-phenylacetic acid?
The canonical SMILES for (2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]-2-phenylacetic acid is COc1ccc2c3c(c(=O)oc2c1O[C@@H](C(=O)O)c1ccccc1)CCCC3.
What is the InChIKey of (2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]-2-phenylacetic acid?
The InChIKey is AAVOLAGLUBQSRJ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H20O6/c1-26-17-12-11-15-14-9-5-6-10-16(14)22(25)28-19(15)20(17)27-18(21(23)24)13-7-3-2-4-8-13/h2-4,7-8,11-12,18H,5-6,9-10H2,1H3,(H,23,24)/t18-/m1/s1.
What are the key properties of (2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]-2-phenylacetic acid?
(2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]-2-phenylacetic acid has a molecular weight of 380.40 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]-2-phenylacetic acid is sourced from PubChem (CID 40545307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).