methyl (E)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate

C14H21NO7 — CID 135798480

IUPACmethyl (E)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate
SMILES[H]/N=C(C(\C(=O)OC)=C(\C)O)/[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H21NO7/c1-6(17)8(13(18)19-4)9(15)11-12-10(7(5-16)20-11)21-14(2,3)22-12/h7,10-12,15-17H,5H2,1-4H3/b8-6+,15-9+/t7-,10-,11+,12-/m1/s1
InChIKeyDSHLPDZCOKIHAT-HQQQTOJKSA-N
MW315.32 g/mol
LogP0.29
Rot. Bonds4

About methyl (E)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate

methyl (E)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate (PubChem CID 135798480) has the molecular formula C14H21NO7 and a molecular weight of 315.32 g/mol. Its IUPAC name is methyl (E)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate
PubChem CID135798480
Molecular FormulaC14H21NO7
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Namemethyl (E)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate
SMILES[H]/N=C(C(\C(=O)OC)=C(\C)O)/[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H21NO7/c1-6(17)8(13(18)19-4)9(15)11-12-10(7(5-16)20-11)21-14(2,3)22-12/h7,10-12,15-17H,5H2,1-4H3/b8-6+,15-9+/t7-,10-,11+,12-/m1/s1
InChIKeyDSHLPDZCOKIHAT-HQQQTOJKSA-N
XLogP0.29
TPSA118.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate?
The IUPAC name of methyl (E)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate (CID 135798480) is methyl (E)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for methyl (E)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate?
The canonical SMILES for methyl (E)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate is [H]/N=C(C(\C(=O)OC)=C(\C)O)/[C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of methyl (E)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate?
The InChIKey is DSHLPDZCOKIHAT-HQQQTOJKSA-N. The full InChI is InChI=1S/C14H21NO7/c1-6(17)8(13(18)19-4)9(15)11-12-10(7(5-16)20-11)21-14(2,3)22-12/h7,10-12,15-17H,5H2,1-4H3/b8-6+,15-9+/t7-,10-,11+,12-/m1/s1.
What are the key properties of methyl (E)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate?
methyl (E)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate has a molecular weight of 315.32 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carboximidoyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 135798480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).