methyl (E)-3-[(3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate

C11H16O6 — CID 135060234

IUPACmethyl (E)-3-[(3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1OC(O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H16O6/c1-11(2)16-8-6(4-5-7(12)14-3)15-10(13)9(8)17-11/h4-6,8-10,13H,1-3H3/b5-4+/t6-,8+,9+,10?/m0/s1
InChIKeyRXVKMTYREFKNKC-LYXWSYBQSA-N
MW244.24 g/mol
LogP-0.05
Rot. Bonds2

About methyl (E)-3-[(3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate

methyl (E)-3-[(3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate (PubChem CID 135060234) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is methyl (E)-3-[(3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
PubChem CID135060234
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Namemethyl (E)-3-[(3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1OC(O)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C11H16O6/c1-11(2)16-8-6(4-5-7(12)14-3)15-10(13)9(8)17-11/h4-6,8-10,13H,1-3H3/b5-4+/t6-,8+,9+,10?/m0/s1
InChIKeyRXVKMTYREFKNKC-LYXWSYBQSA-N
XLogP-0.05
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[(3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate (CID 135060234) is methyl (E)-3-[(3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate is COC(=O)/C=C/[C@@H]1OC(O)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of methyl (E)-3-[(3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate?
The InChIKey is RXVKMTYREFKNKC-LYXWSYBQSA-N. The full InChI is InChI=1S/C11H16O6/c1-11(2)16-8-6(4-5-7(12)14-3)15-10(13)9(8)17-11/h4-6,8-10,13H,1-3H3/b5-4+/t6-,8+,9+,10?/m0/s1.
What are the key properties of methyl (E)-3-[(3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate?
methyl (E)-3-[(3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate has a molecular weight of 244.24 g/mol, XLogP of -0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(3aR,6S,6aR)-4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate is sourced from PubChem (CID 135060234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).