(3R,3aS,4S,6aS)-4-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-3a-hydroxy-6a-(hydroxymethyl)-1,3-dimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione

C16H26NO9P — CID 162397438

IUPAC(3R,3aS,4S,6aS)-4-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-3a-hydroxy-6a-(hydroxymethyl)-1,3-dimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
SMILESCOP(=O)(CC(=O)[C@H](C)C[C@@H]1OC(=O)[C@@]2(CO)N(C)C(=O)[C@H](C)[C@@]12O)OC
InChIInChI=1S/C16H26NO9P/c1-9(11(19)7-27(23,24-4)25-5)6-12-16(22)10(2)13(20)17(3)15(16,8-18)14(21)26-12/h9-10,12,18,22H,6-8H2,1-5H3/t9-,10+,12+,15-,16-/m1/s1
InChIKeyDRZUAJUBEHETSX-MMZBUOGWSA-N
MW407.36 g/mol
LogP-0.44
Rot. Bonds8

About (3R,3aS,4S,6aS)-4-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-3a-hydroxy-6a-(hydroxymethyl)-1,3-dimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione

(3R,3aS,4S,6aS)-4-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-3a-hydroxy-6a-(hydroxymethyl)-1,3-dimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione (PubChem CID 162397438) has the molecular formula C16H26NO9P and a molecular weight of 407.36 g/mol. Its IUPAC name is (3R,3aS,4S,6aS)-4-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-3a-hydroxy-6a-(hydroxymethyl)-1,3-dimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione.

Molecular Properties

Compound Name(3R,3aS,4S,6aS)-4-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-3a-hydroxy-6a-(hydroxymethyl)-1,3-dimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
PubChem CID162397438
Molecular FormulaC16H26NO9P
Molecular Weight407.36 g/mol
Exact Mass407.13
IUPAC Name(3R,3aS,4S,6aS)-4-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-3a-hydroxy-6a-(hydroxymethyl)-1,3-dimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione
SMILESCOP(=O)(CC(=O)[C@H](C)C[C@@H]1OC(=O)[C@@]2(CO)N(C)C(=O)[C@H](C)[C@@]12O)OC
InChIInChI=1S/C16H26NO9P/c1-9(11(19)7-27(23,24-4)25-5)6-12-16(22)10(2)13(20)17(3)15(16,8-18)14(21)26-12/h9-10,12,18,22H,6-8H2,1-5H3/t9-,10+,12+,15-,16-/m1/s1
InChIKeyDRZUAJUBEHETSX-MMZBUOGWSA-N
XLogP-0.44
TPSA139.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3R,3aS,4S,6aS)-4-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-3a-hydroxy-6a-(hydroxymethyl)-1,3-dimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione with MolForge

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Related Compounds

tert-butyl (6R,7S,7aS)-7-[(1S,3R)-5-dimethoxyphosphoryl-3-methyl-4-oxo-1-trimethylsilyloxypentyl]-7-hydroxy-6-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 162397437
(1S,9R,10S)-10-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-7,9-dimethyl-3,3-di(propan-2-yl)-2,4,11-trioxa-7-aza-3-silatricyclo[4.3.3.01,6]dodecane-8,12-dione
CID 162397439
(3aS)-4-[3-hydroxy-2-(16-methylheptadecanoyloxy)propyl]-5-oxo-2,3,6,6a-tetrahydrofuro[3,2-b]pyrrole-3a-carboxylic acid
CID 70289570
[(3R,3aS,4S,6aS)-4-[(2R,3R)-3-acetyloxy-4-hydroxy-2-methylbutyl]-3a-hydroxy-1,3-dimethyl-2,6-dioxo-3,4-dihydrofuro[3,4-b]pyrrol-6a-yl]methyl acetate
CID 56945931

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4S,6aS)-4-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-3a-hydroxy-6a-(hydroxymethyl)-1,3-dimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione?
The IUPAC name of (3R,3aS,4S,6aS)-4-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-3a-hydroxy-6a-(hydroxymethyl)-1,3-dimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione (CID 162397438) is (3R,3aS,4S,6aS)-4-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-3a-hydroxy-6a-(hydroxymethyl)-1,3-dimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione.
What is the SMILES notation for (3R,3aS,4S,6aS)-4-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-3a-hydroxy-6a-(hydroxymethyl)-1,3-dimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione?
The canonical SMILES for (3R,3aS,4S,6aS)-4-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-3a-hydroxy-6a-(hydroxymethyl)-1,3-dimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione is COP(=O)(CC(=O)[C@H](C)C[C@@H]1OC(=O)[C@@]2(CO)N(C)C(=O)[C@H](C)[C@@]12O)OC.
What is the InChIKey of (3R,3aS,4S,6aS)-4-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-3a-hydroxy-6a-(hydroxymethyl)-1,3-dimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione?
The InChIKey is DRZUAJUBEHETSX-MMZBUOGWSA-N. The full InChI is InChI=1S/C16H26NO9P/c1-9(11(19)7-27(23,24-4)25-5)6-12-16(22)10(2)13(20)17(3)15(16,8-18)14(21)26-12/h9-10,12,18,22H,6-8H2,1-5H3/t9-,10+,12+,15-,16-/m1/s1.
What are the key properties of (3R,3aS,4S,6aS)-4-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-3a-hydroxy-6a-(hydroxymethyl)-1,3-dimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione?
(3R,3aS,4S,6aS)-4-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-3a-hydroxy-6a-(hydroxymethyl)-1,3-dimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione has a molecular weight of 407.36 g/mol, XLogP of -0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4S,6aS)-4-[(2R)-4-dimethoxyphosphoryl-2-methyl-3-oxobutyl]-3a-hydroxy-6a-(hydroxymethyl)-1,3-dimethyl-3,4-dihydrofuro[3,4-b]pyrrole-2,6-dione is sourced from PubChem (CID 162397438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).