methyl (3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-6-(acetyloxymethyl)-7a-cyano-2,2-dimethoxy-3a,4,5,6-tetrahydro-3H-furo[2,3-b]pyran-3-carboxylate

C19H25NO12 — CID 11476664

IUPACmethyl (3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-6-(acetyloxymethyl)-7a-cyano-2,2-dimethoxy-3a,4,5,6-tetrahydro-3H-furo[2,3-b]pyran-3-carboxylate
SMILESCOC(=O)C1[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@]2(C#N)OC1(OC)OC
InChIInChI=1S/C19H25NO12/c1-9(21)28-7-12-15(29-10(2)22)16(30-11(3)23)13-14(17(24)25-4)19(26-5,27-6)32-18(13,8-20)31-12/h12-16H,7H2,1-6H3/t12-,13-,14?,15+,16-,18-/m1/s1
InChIKeyJOAIORPIRGVEHR-HAUPBYEDSA-N
MW459.40 g/mol
LogP-0.59
Rot. Bonds7

About methyl (3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-6-(acetyloxymethyl)-7a-cyano-2,2-dimethoxy-3a,4,5,6-tetrahydro-3H-furo[2,3-b]pyran-3-carboxylate

methyl (3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-6-(acetyloxymethyl)-7a-cyano-2,2-dimethoxy-3a,4,5,6-tetrahydro-3H-furo[2,3-b]pyran-3-carboxylate (PubChem CID 11476664) has the molecular formula C19H25NO12 and a molecular weight of 459.40 g/mol. Its IUPAC name is methyl (3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-6-(acetyloxymethyl)-7a-cyano-2,2-dimethoxy-3a,4,5,6-tetrahydro-3H-furo[2,3-b]pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-6-(acetyloxymethyl)-7a-cyano-2,2-dimethoxy-3a,4,5,6-tetrahydro-3H-furo[2,3-b]pyran-3-carboxylate
PubChem CID11476664
Molecular FormulaC19H25NO12
Molecular Weight459.40 g/mol
Exact Mass459.14
IUPAC Namemethyl (3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-6-(acetyloxymethyl)-7a-cyano-2,2-dimethoxy-3a,4,5,6-tetrahydro-3H-furo[2,3-b]pyran-3-carboxylate
SMILESCOC(=O)C1[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@]2(C#N)OC1(OC)OC
InChIInChI=1S/C19H25NO12/c1-9(21)28-7-12-15(29-10(2)22)16(30-11(3)23)13-14(17(24)25-4)19(26-5,27-6)32-18(13,8-20)31-12/h12-16H,7H2,1-6H3/t12-,13-,14?,15+,16-,18-/m1/s1
InChIKeyJOAIORPIRGVEHR-HAUPBYEDSA-N
XLogP-0.59
TPSA165.91 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-6-(acetyloxymethyl)-7a-cyano-2,2-dimethoxy-3a,4,5,6-tetrahydro-3H-furo[2,3-b]pyran-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-6-(acetyloxymethyl)-7a-cyano-2,2-dimethoxy-3a,4,5,6-tetrahydro-3H-furo[2,3-b]pyran-3-carboxylate?
The IUPAC name of methyl (3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-6-(acetyloxymethyl)-7a-cyano-2,2-dimethoxy-3a,4,5,6-tetrahydro-3H-furo[2,3-b]pyran-3-carboxylate (CID 11476664) is methyl (3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-6-(acetyloxymethyl)-7a-cyano-2,2-dimethoxy-3a,4,5,6-tetrahydro-3H-furo[2,3-b]pyran-3-carboxylate.
What is the SMILES notation for methyl (3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-6-(acetyloxymethyl)-7a-cyano-2,2-dimethoxy-3a,4,5,6-tetrahydro-3H-furo[2,3-b]pyran-3-carboxylate?
The canonical SMILES for methyl (3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-6-(acetyloxymethyl)-7a-cyano-2,2-dimethoxy-3a,4,5,6-tetrahydro-3H-furo[2,3-b]pyran-3-carboxylate is COC(=O)C1[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@]2(C#N)OC1(OC)OC.
What is the InChIKey of methyl (3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-6-(acetyloxymethyl)-7a-cyano-2,2-dimethoxy-3a,4,5,6-tetrahydro-3H-furo[2,3-b]pyran-3-carboxylate?
The InChIKey is JOAIORPIRGVEHR-HAUPBYEDSA-N. The full InChI is InChI=1S/C19H25NO12/c1-9(21)28-7-12-15(29-10(2)22)16(30-11(3)23)13-14(17(24)25-4)19(26-5,27-6)32-18(13,8-20)31-12/h12-16H,7H2,1-6H3/t12-,13-,14?,15+,16-,18-/m1/s1.
What are the key properties of methyl (3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-6-(acetyloxymethyl)-7a-cyano-2,2-dimethoxy-3a,4,5,6-tetrahydro-3H-furo[2,3-b]pyran-3-carboxylate?
methyl (3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-6-(acetyloxymethyl)-7a-cyano-2,2-dimethoxy-3a,4,5,6-tetrahydro-3H-furo[2,3-b]pyran-3-carboxylate has a molecular weight of 459.40 g/mol, XLogP of -0.59, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R,5R,6R,7aS)-4,5-diacetyloxy-6-(acetyloxymethyl)-7a-cyano-2,2-dimethoxy-3a,4,5,6-tetrahydro-3H-furo[2,3-b]pyran-3-carboxylate is sourced from PubChem (CID 11476664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).