(3aS,4R,6S,6aS)-4-amino-6-methyl-4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-2-one

C11H18NO8P — CID 163573523

IUPAC(3aS,4R,6S,6aS)-4-amino-6-methyl-4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-2-one
SMILESCC1CCOP(=O)(OC[C@@]2(N)O[C@@H](C)[C@@H]3OC(=O)O[C@@H]32)O1
InChIInChI=1S/C11H18NO8P/c1-6-3-4-15-21(14,20-6)16-5-11(12)9-8(7(2)19-11)17-10(13)18-9/h6-9H,3-5,12H2,1-2H3/t6?,7-,8-,9-,11+,21?/m0/s1
InChIKeyGBKWUMHASUKLAD-GPDHMUCPSA-N
MW323.24 g/mol
LogP0.91
Rot. Bonds3

About (3aS,4R,6S,6aS)-4-amino-6-methyl-4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-2-one

(3aS,4R,6S,6aS)-4-amino-6-methyl-4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-2-one (PubChem CID 163573523) has the molecular formula C11H18NO8P and a molecular weight of 323.24 g/mol. Its IUPAC name is (3aS,4R,6S,6aS)-4-amino-6-methyl-4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-2-one.

Molecular Properties

Compound Name(3aS,4R,6S,6aS)-4-amino-6-methyl-4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-2-one
PubChem CID163573523
Molecular FormulaC11H18NO8P
Molecular Weight323.24 g/mol
Exact Mass323.08
IUPAC Name(3aS,4R,6S,6aS)-4-amino-6-methyl-4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-2-one
SMILESCC1CCOP(=O)(OC[C@@]2(N)O[C@@H](C)[C@@H]3OC(=O)O[C@@H]32)O1
InChIInChI=1S/C11H18NO8P/c1-6-3-4-15-21(14,20-6)16-5-11(12)9-8(7(2)19-11)17-10(13)18-9/h6-9H,3-5,12H2,1-2H3/t6?,7-,8-,9-,11+,21?/m0/s1
InChIKeyGBKWUMHASUKLAD-GPDHMUCPSA-N
XLogP0.91
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6S,6aS)-4-amino-6-methyl-4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-2-one?
The IUPAC name of (3aS,4R,6S,6aS)-4-amino-6-methyl-4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-2-one (CID 163573523) is (3aS,4R,6S,6aS)-4-amino-6-methyl-4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-2-one.
What is the SMILES notation for (3aS,4R,6S,6aS)-4-amino-6-methyl-4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-2-one?
The canonical SMILES for (3aS,4R,6S,6aS)-4-amino-6-methyl-4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-2-one is CC1CCOP(=O)(OC[C@@]2(N)O[C@@H](C)[C@@H]3OC(=O)O[C@@H]32)O1.
What is the InChIKey of (3aS,4R,6S,6aS)-4-amino-6-methyl-4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-2-one?
The InChIKey is GBKWUMHASUKLAD-GPDHMUCPSA-N. The full InChI is InChI=1S/C11H18NO8P/c1-6-3-4-15-21(14,20-6)16-5-11(12)9-8(7(2)19-11)17-10(13)18-9/h6-9H,3-5,12H2,1-2H3/t6?,7-,8-,9-,11+,21?/m0/s1.
What are the key properties of (3aS,4R,6S,6aS)-4-amino-6-methyl-4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-2-one?
(3aS,4R,6S,6aS)-4-amino-6-methyl-4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-2-one has a molecular weight of 323.24 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6S,6aS)-4-amino-6-methyl-4-[(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)oxymethyl]-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-2-one is sourced from PubChem (CID 163573523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).