[(3aR,6R,7S,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-nitropropanoate

C12H19NO8 — CID 100975903

IUPAC[(3aR,6R,7S,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-nitropropanoate
SMILESCO[C@@H]1OC[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC(=O)C(C)[N+](=O)[O-]
InChIInChI=1S/C12H19NO8/c1-6(13(15)16)10(14)19-9-8-7(5-18-11(9)17-4)20-12(2,3)21-8/h6-9,11H,5H2,1-4H3/t6?,7-,8-,9+,11-/m1/s1
InChIKeyQBBMLOHPEPCCNO-SACKOADKSA-N
MW305.28 g/mol
LogP0.09
Rot. Bonds4

About [(3aR,6R,7S,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-nitropropanoate

[(3aR,6R,7S,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-nitropropanoate (PubChem CID 100975903) has the molecular formula C12H19NO8 and a molecular weight of 305.28 g/mol. Its IUPAC name is [(3aR,6R,7S,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-nitropropanoate.

Molecular Properties

Compound Name[(3aR,6R,7S,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-nitropropanoate
PubChem CID100975903
Molecular FormulaC12H19NO8
Molecular Weight305.28 g/mol
Exact Mass305.11
IUPAC Name[(3aR,6R,7S,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-nitropropanoate
SMILESCO[C@@H]1OC[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC(=O)C(C)[N+](=O)[O-]
InChIInChI=1S/C12H19NO8/c1-6(13(15)16)10(14)19-9-8-7(5-18-11(9)17-4)20-12(2,3)21-8/h6-9,11H,5H2,1-4H3/t6?,7-,8-,9+,11-/m1/s1
InChIKeyQBBMLOHPEPCCNO-SACKOADKSA-N
XLogP0.09
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.28
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3aR,6R,7S,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-nitropropanoate with MolForge

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Related Compounds

O-[(3aS,6S,7R,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] methylsulfanylmethanethioate
CID 14336490
[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 153312743
[(3aS,6S,7R,7aS)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]oxy-tert-butyl-dimethylsilane
CID 10519626
[(4S,5S,8R,8aR)-8-hydroxy-5-methoxy-2,2-dimethyl-3a,4,5,7,8,8a-hexahydro-[1,3]dioxolo[4,5-d]oxepin-4-yl] acetate
CID 58510403
(3aS,7R)-7-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-ol
CID 59047968
(3aS,6R,7S,7aS)-6-methoxy-2,2-dimethyl-7-(2,4,6-trimethylphenoxy)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 92840667
[(4aR,6R,7R,7aS)-6-methoxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-7-yl] 4-nitrobenzoate
CID 21139888
methyl 2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboxylate
CID 175959014
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 3-methylbutanoate
CID 23259793
[(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-bromopropanoate
CID 102385404
N-[(3aR,4R,6S,6aR)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methylpropan-1-imine oxide
CID 101468644
N-[(3aS,6R,6aS)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-methylpropan-1-imine oxide
CID 134884377

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,7S,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-nitropropanoate?
The IUPAC name of [(3aR,6R,7S,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-nitropropanoate (CID 100975903) is [(3aR,6R,7S,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-nitropropanoate.
What is the SMILES notation for [(3aR,6R,7S,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-nitropropanoate?
The canonical SMILES for [(3aR,6R,7S,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-nitropropanoate is CO[C@@H]1OC[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC(=O)C(C)[N+](=O)[O-].
What is the InChIKey of [(3aR,6R,7S,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-nitropropanoate?
The InChIKey is QBBMLOHPEPCCNO-SACKOADKSA-N. The full InChI is InChI=1S/C12H19NO8/c1-6(13(15)16)10(14)19-9-8-7(5-18-11(9)17-4)20-12(2,3)21-8/h6-9,11H,5H2,1-4H3/t6?,7-,8-,9+,11-/m1/s1.
What are the key properties of [(3aR,6R,7S,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-nitropropanoate?
[(3aR,6R,7S,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-nitropropanoate has a molecular weight of 305.28 g/mol, XLogP of 0.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,7S,7aR)-6-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] 2-nitropropanoate is sourced from PubChem (CID 100975903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).