(3aR,9bS)-3a-diethoxyphosphoryl-2-methyl-3,9b-dihydro-1H-chromeno[3,4-c]pyrrol-4-one

C16H22NO5P — CID 102434849

IUPAC(3aR,9bS)-3a-diethoxyphosphoryl-2-methyl-3,9b-dihydro-1H-chromeno[3,4-c]pyrrol-4-one
SMILESCCOP(=O)(OCC)[C@@]12CN(C)C[C@@H]1c1ccccc1OC2=O
InChIInChI=1S/C16H22NO5P/c1-4-20-23(19,21-5-2)16-11-17(3)10-13(16)12-8-6-7-9-14(12)22-15(16)18/h6-9,13H,4-5,10-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyCCYFIBRKSKXOPB-CJNGLKHVSA-N
MW339.33 g/mol
LogP2.64
Rot. Bonds5

About (3aR,9bS)-3a-diethoxyphosphoryl-2-methyl-3,9b-dihydro-1H-chromeno[3,4-c]pyrrol-4-one

(3aR,9bS)-3a-diethoxyphosphoryl-2-methyl-3,9b-dihydro-1H-chromeno[3,4-c]pyrrol-4-one (PubChem CID 102434849) has the molecular formula C16H22NO5P and a molecular weight of 339.33 g/mol. Its IUPAC name is (3aR,9bS)-3a-diethoxyphosphoryl-2-methyl-3,9b-dihydro-1H-chromeno[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,9bS)-3a-diethoxyphosphoryl-2-methyl-3,9b-dihydro-1H-chromeno[3,4-c]pyrrol-4-one
PubChem CID102434849
Molecular FormulaC16H22NO5P
Molecular Weight339.33 g/mol
Exact Mass339.12
IUPAC Name(3aR,9bS)-3a-diethoxyphosphoryl-2-methyl-3,9b-dihydro-1H-chromeno[3,4-c]pyrrol-4-one
SMILESCCOP(=O)(OCC)[C@@]12CN(C)C[C@@H]1c1ccccc1OC2=O
InChIInChI=1S/C16H22NO5P/c1-4-20-23(19,21-5-2)16-11-17(3)10-13(16)12-8-6-7-9-14(12)22-15(16)18/h6-9,13H,4-5,10-11H2,1-3H3/t13-,16+/m1/s1
InChIKeyCCYFIBRKSKXOPB-CJNGLKHVSA-N
XLogP2.64
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-diethoxyphosphoryl-3,4-dihydrochromen-2-one
CID 11150288
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CID 101167578
ethyl (6aS,7S,10aS)-7-methyl-6-oxo-10,10a-dihydro-7H-benzo[c]chromene-6a-carboxylate
CID 101396436
5-benzyl-3-diethoxyphosphoryl-3-methyloxolan-2-one
CID 24766405
(4R,5R)-4-diethoxyphosphoryl-8-methyl-12-oxa-2-azatetracyclo[11.4.0.02,5.06,11]heptadeca-1(17),6(11),7,9,13,15-hexaen-3-one
CID 53360760
ethyl (2R,2aR,8bS)-1,1,2-trimethyl-3-oxo-2,8b-dihydrocyclobuta[c]chromene-2a-carboxylate
CID 129440202
ethyl 2-oxo-3H-1-benzofuran-3-carboxylate
CID 12858903
1-methyl-4-(9H-xanthen-9-yl)piperidine
CID 14175797
(10bR)-10b-diethoxyphosphorylisoindolo[2,1-a]indole-6,11-dione
CID 139190904
ethyl 2-oxo-1-(9H-xanthen-9-yl)cyclopentane-1-carboxylate
CID 134849802
(2R,3S)-2-diethoxyphosphoryl-2-methyl-3-phenylpyrrolidine
CID 11398376
(3S,5R)-5-(2-chlorophenyl)-3-diethoxyphosphoryl-2-methyl-1,2-oxazolidine
CID 72946058

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-3a-diethoxyphosphoryl-2-methyl-3,9b-dihydro-1H-chromeno[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,9bS)-3a-diethoxyphosphoryl-2-methyl-3,9b-dihydro-1H-chromeno[3,4-c]pyrrol-4-one (CID 102434849) is (3aR,9bS)-3a-diethoxyphosphoryl-2-methyl-3,9b-dihydro-1H-chromeno[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,9bS)-3a-diethoxyphosphoryl-2-methyl-3,9b-dihydro-1H-chromeno[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,9bS)-3a-diethoxyphosphoryl-2-methyl-3,9b-dihydro-1H-chromeno[3,4-c]pyrrol-4-one is CCOP(=O)(OCC)[C@@]12CN(C)C[C@@H]1c1ccccc1OC2=O.
What is the InChIKey of (3aR,9bS)-3a-diethoxyphosphoryl-2-methyl-3,9b-dihydro-1H-chromeno[3,4-c]pyrrol-4-one?
The InChIKey is CCYFIBRKSKXOPB-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H22NO5P/c1-4-20-23(19,21-5-2)16-11-17(3)10-13(16)12-8-6-7-9-14(12)22-15(16)18/h6-9,13H,4-5,10-11H2,1-3H3/t13-,16+/m1/s1.
What are the key properties of (3aR,9bS)-3a-diethoxyphosphoryl-2-methyl-3,9b-dihydro-1H-chromeno[3,4-c]pyrrol-4-one?
(3aR,9bS)-3a-diethoxyphosphoryl-2-methyl-3,9b-dihydro-1H-chromeno[3,4-c]pyrrol-4-one has a molecular weight of 339.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-3a-diethoxyphosphoryl-2-methyl-3,9b-dihydro-1H-chromeno[3,4-c]pyrrol-4-one is sourced from PubChem (CID 102434849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).