methyl (E)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate

C13H20O6 — CID 23252575

IUPACmethyl (E)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate
SMILESCOC(=O)/C=C/CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C13H20O6/c1-13(2)18-11-10(15)8(17-12(11)19-13)6-4-5-7-9(14)16-3/h5,7-8,10-12,15H,4,6H2,1-3H3/b7-5+/t8-,10+,11-,12-/m1/s1
InChIKeyMTKAUBISGLSAIK-VBEUMFMZSA-N
MW272.30 g/mol
LogP0.73
Rot. Bonds4

About methyl (E)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate

methyl (E)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate (PubChem CID 23252575) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl (E)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate
PubChem CID23252575
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namemethyl (E)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate
SMILESCOC(=O)/C=C/CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C13H20O6/c1-13(2)18-11-10(15)8(17-12(11)19-13)6-4-5-7-9(14)16-3/h5,7-8,10-12,15H,4,6H2,1-3H3/b7-5+/t8-,10+,11-,12-/m1/s1
InChIKeyMTKAUBISGLSAIK-VBEUMFMZSA-N
XLogP0.73
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate?
The IUPAC name of methyl (E)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate (CID 23252575) is methyl (E)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate.
What is the SMILES notation for methyl (E)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate?
The canonical SMILES for methyl (E)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate is COC(=O)/C=C/CC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of methyl (E)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate?
The InChIKey is MTKAUBISGLSAIK-VBEUMFMZSA-N. The full InChI is InChI=1S/C13H20O6/c1-13(2)18-11-10(15)8(17-12(11)19-13)6-4-5-7-9(14)16-3/h5,7-8,10-12,15H,4,6H2,1-3H3/b7-5+/t8-,10+,11-,12-/m1/s1.
What are the key properties of methyl (E)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate?
methyl (E)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate has a molecular weight of 272.30 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]pent-2-enoate is sourced from PubChem (CID 23252575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).