ethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate

C21H22O10 — CID 88590392

IUPACethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC3OC(C)(C)[C@H](OC)C4OC(=O)O[C@H]34)cc2oc1=O
InChIInChI=1S/C21H22O10/c1-5-26-17(22)12-8-10-6-7-11(9-13(10)28-18(12)23)27-19-15-14(29-20(24)30-15)16(25-4)21(2,3)31-19/h6-9,14-16,19H,5H2,1-4H3/t14?,15-,16+,19?/m0/s1
InChIKeyPYRCRYKUYXKUMX-YJTLQXIOSA-N
MW434.40 g/mol
LogP2.40
Rot. Bonds5

About ethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate

ethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate (PubChem CID 88590392) has the molecular formula C21H22O10 and a molecular weight of 434.40 g/mol. Its IUPAC name is ethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate
PubChem CID88590392
Molecular FormulaC21H22O10
Molecular Weight434.40 g/mol
Exact Mass434.12
IUPAC Nameethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(OC3OC(C)(C)[C@H](OC)C4OC(=O)O[C@H]34)cc2oc1=O
InChIInChI=1S/C21H22O10/c1-5-26-17(22)12-8-10-6-7-11(9-13(10)28-18(12)23)27-19-15-14(29-20(24)30-15)16(25-4)21(2,3)31-19/h6-9,14-16,19H,5H2,1-4H3/t14?,15-,16+,19?/m0/s1
InChIKeyPYRCRYKUYXKUMX-YJTLQXIOSA-N
XLogP2.40
TPSA119.73 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate?
The IUPAC name of ethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate (CID 88590392) is ethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate.
What is the SMILES notation for ethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate?
The canonical SMILES for ethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate is CCOC(=O)c1cc2ccc(OC3OC(C)(C)[C@H](OC)C4OC(=O)O[C@H]34)cc2oc1=O.
What is the InChIKey of ethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate?
The InChIKey is PYRCRYKUYXKUMX-YJTLQXIOSA-N. The full InChI is InChI=1S/C21H22O10/c1-5-26-17(22)12-8-10-6-7-11(9-13(10)28-18(12)23)27-19-15-14(29-20(24)30-15)16(25-4)21(2,3)31-19/h6-9,14-16,19H,5H2,1-4H3/t14?,15-,16+,19?/m0/s1.
What are the key properties of ethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate?
ethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate has a molecular weight of 434.40 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[(3aS,7R)-7-methoxy-6,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-2-oxochromene-3-carboxylate is sourced from PubChem (CID 88590392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).