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

C17H17O6- — CID 7346201

IUPAC(2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoate
SMILESCOc1ccc2c3c(c(=O)oc2c1O[C@H](C)C(=O)[O-])CCCC3
InChIInChI=1S/C17H18O6/c1-9(16(18)19)22-15-13(21-2)8-7-11-10-5-3-4-6-12(10)17(20)23-14(11)15/h7-9H,3-6H2,1-2H3,(H,18,19)/p-1/t9-/m1/s1
InChIKeyXTMFEMRCDOQBOR-SECBINFHSA-M
MW317.32 g/mol
LogP1.20
Rot. Bonds4

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

(2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoate (PubChem CID 7346201) has the molecular formula C17H17O6- and a molecular weight of 317.32 g/mol. Its IUPAC name is (2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoate.

Molecular Properties

Compound Name(2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoate
PubChem CID7346201
Molecular FormulaC17H17O6-
Molecular Weight317.32 g/mol
Exact Mass317.10
IUPAC Name(2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoate
SMILESCOc1ccc2c3c(c(=O)oc2c1O[C@H](C)C(=O)[O-])CCCC3
InChIInChI=1S/C17H18O6/c1-9(16(18)19)22-15-13(21-2)8-7-11-10-5-3-4-6-12(10)17(20)23-14(11)15/h7-9H,3-6H2,1-2H3,(H,18,19)/p-1/t9-/m1/s1
InChIKeyXTMFEMRCDOQBOR-SECBINFHSA-M
XLogP1.20
TPSA88.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]propanoate?
The IUPAC name of (2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoate (CID 7346201) is (2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoate.
What is the SMILES notation for (2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoate?
The canonical SMILES for (2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoate is COc1ccc2c3c(c(=O)oc2c1O[C@H](C)C(=O)[O-])CCCC3.
What is the InChIKey of (2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoate?
The InChIKey is XTMFEMRCDOQBOR-SECBINFHSA-M. The full InChI is InChI=1S/C17H18O6/c1-9(16(18)19)22-15-13(21-2)8-7-11-10-5-3-4-6-12(10)17(20)23-14(11)15/h7-9H,3-6H2,1-2H3,(H,18,19)/p-1/t9-/m1/s1.
What are the key properties of (2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoate?
(2R)-2-[(3-methoxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)oxy]propanoate has a molecular weight of 317.32 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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]propanoate is sourced from PubChem (CID 7346201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).