7-[[(3aS,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one

C19H21NO7 — CID 88988276

IUPAC7-[[(3aS,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one
SMILESCNc1cc2ccc(OC3OC(C)(C)[C@H](C)[C@@H]4OC(=O)O[C@H]34)cc2oc1=O
InChIInChI=1S/C19H21NO7/c1-9-14-15(26-18(22)25-14)17(27-19(9,2)3)23-11-6-5-10-7-12(20-4)16(21)24-13(10)8-11/h5-9,14-15,17,20H,1-4H3/t9-,14+,15+,17?/m1/s1
InChIKeyDYIQRPAWROZWQC-PEVSJUHKSA-N
MW375.38 g/mol
LogP2.89
Rot. Bonds3

About 7-[[(3aS,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one

7-[[(3aS,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one (PubChem CID 88988276) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is 7-[[(3aS,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one.

Molecular Properties

Compound Name7-[[(3aS,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one
PubChem CID88988276
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Name7-[[(3aS,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one
SMILESCNc1cc2ccc(OC3OC(C)(C)[C@H](C)[C@@H]4OC(=O)O[C@H]34)cc2oc1=O
InChIInChI=1S/C19H21NO7/c1-9-14-15(26-18(22)25-14)17(27-19(9,2)3)23-11-6-5-10-7-12(20-4)16(21)24-13(10)8-11/h5-9,14-15,17,20H,1-4H3/t9-,14+,15+,17?/m1/s1
InChIKeyDYIQRPAWROZWQC-PEVSJUHKSA-N
XLogP2.89
TPSA96.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.89
H-Bond Donors ≤ 51
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 7-[[(3aS,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one?
The IUPAC name of 7-[[(3aS,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one (CID 88988276) is 7-[[(3aS,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one.
What is the SMILES notation for 7-[[(3aS,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one?
The canonical SMILES for 7-[[(3aS,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one is CNc1cc2ccc(OC3OC(C)(C)[C@H](C)[C@@H]4OC(=O)O[C@H]34)cc2oc1=O.
What is the InChIKey of 7-[[(3aS,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one?
The InChIKey is DYIQRPAWROZWQC-PEVSJUHKSA-N. The full InChI is InChI=1S/C19H21NO7/c1-9-14-15(26-18(22)25-14)17(27-19(9,2)3)23-11-6-5-10-7-12(20-4)16(21)24-13(10)8-11/h5-9,14-15,17,20H,1-4H3/t9-,14+,15+,17?/m1/s1.
What are the key properties of 7-[[(3aS,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one?
7-[[(3aS,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one has a molecular weight of 375.38 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(3aS,7R,7aS)-6,6,7-trimethyl-2-oxo-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-4-yl]oxy]-3-(methylamino)chromen-2-one is sourced from PubChem (CID 88988276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).