[(6S)-2,2,6-trimethyl-5-oxo-6-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]pyran-3-yl] acetate

C23H22O8 — CID 163060127

IUPAC[(6S)-2,2,6-trimethyl-5-oxo-6-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]pyran-3-yl] acetate
SMILESCC(=O)OC1=CC(=O)[C@](C)(CCOc2c3ccoc3cc3oc(=O)ccc23)OC1(C)C
InChIInChI=1S/C23H22O8/c1-13(24)29-19-12-18(25)23(4,31-22(19,2)3)8-10-28-21-14-5-6-20(26)30-17(14)11-16-15(21)7-9-27-16/h5-7,9,11-12H,8,10H2,1-4H3/t23-/m0/s1
InChIKeyCVFIQCYQDHTEJM-QHCPKHFHSA-N
MW426.42 g/mol
LogP3.89
Rot. Bonds5

About [(6S)-2,2,6-trimethyl-5-oxo-6-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]pyran-3-yl] acetate

[(6S)-2,2,6-trimethyl-5-oxo-6-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]pyran-3-yl] acetate (PubChem CID 163060127) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is [(6S)-2,2,6-trimethyl-5-oxo-6-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]pyran-3-yl] acetate.

Molecular Properties

Compound Name[(6S)-2,2,6-trimethyl-5-oxo-6-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]pyran-3-yl] acetate
PubChem CID163060127
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Name[(6S)-2,2,6-trimethyl-5-oxo-6-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]pyran-3-yl] acetate
SMILESCC(=O)OC1=CC(=O)[C@](C)(CCOc2c3ccoc3cc3oc(=O)ccc23)OC1(C)C
InChIInChI=1S/C23H22O8/c1-13(24)29-19-12-18(25)23(4,31-22(19,2)3)8-10-28-21-14-5-6-20(26)30-17(14)11-16-15(21)7-9-27-16/h5-7,9,11-12H,8,10H2,1-4H3/t23-/m0/s1
InChIKeyCVFIQCYQDHTEJM-QHCPKHFHSA-N
XLogP3.89
TPSA105.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6S)-2,2,6-trimethyl-5-oxo-6-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]pyran-3-yl] acetate?
The IUPAC name of [(6S)-2,2,6-trimethyl-5-oxo-6-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]pyran-3-yl] acetate (CID 163060127) is [(6S)-2,2,6-trimethyl-5-oxo-6-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]pyran-3-yl] acetate.
What is the SMILES notation for [(6S)-2,2,6-trimethyl-5-oxo-6-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]pyran-3-yl] acetate?
The canonical SMILES for [(6S)-2,2,6-trimethyl-5-oxo-6-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]pyran-3-yl] acetate is CC(=O)OC1=CC(=O)[C@](C)(CCOc2c3ccoc3cc3oc(=O)ccc23)OC1(C)C.
What is the InChIKey of [(6S)-2,2,6-trimethyl-5-oxo-6-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]pyran-3-yl] acetate?
The InChIKey is CVFIQCYQDHTEJM-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22O8/c1-13(24)29-19-12-18(25)23(4,31-22(19,2)3)8-10-28-21-14-5-6-20(26)30-17(14)11-16-15(21)7-9-27-16/h5-7,9,11-12H,8,10H2,1-4H3/t23-/m0/s1.
What are the key properties of [(6S)-2,2,6-trimethyl-5-oxo-6-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]pyran-3-yl] acetate?
[(6S)-2,2,6-trimethyl-5-oxo-6-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]pyran-3-yl] acetate has a molecular weight of 426.42 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-2,2,6-trimethyl-5-oxo-6-[2-(7-oxofuro[3,2-g]chromen-4-yl)oxyethyl]pyran-3-yl] acetate is sourced from PubChem (CID 163060127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).