[(3R,3aR,6S,6aR)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate

C12H18O6 — CID 89381495

IUPAC[(3R,3aR,6S,6aR)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCOC
InChIInChI=1S/C12H18O6/c1-7(2)12(13)18-9-5-16-10-8(17-6-14-3)4-15-11(9)10/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-,11-/m1/s1
InChIKeyOPOWYGYVWOAJGI-LMLFDSFASA-N
MW258.27 g/mol
LogP0.26
Rot. Bonds5

About [(3R,3aR,6S,6aR)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate

[(3R,3aR,6S,6aR)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate (PubChem CID 89381495) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is [(3R,3aR,6S,6aR)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3R,3aR,6S,6aR)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate
PubChem CID89381495
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name[(3R,3aR,6S,6aR)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCOC
InChIInChI=1S/C12H18O6/c1-7(2)12(13)18-9-5-16-10-8(17-6-14-3)4-15-11(9)10/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-,11-/m1/s1
InChIKeyOPOWYGYVWOAJGI-LMLFDSFASA-N
XLogP0.26
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6S,6aR)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3R,3aR,6S,6aR)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate (CID 89381495) is [(3R,3aR,6S,6aR)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3R,3aR,6S,6aR)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3R,3aR,6S,6aR)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCOC.
What is the InChIKey of [(3R,3aR,6S,6aR)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate?
The InChIKey is OPOWYGYVWOAJGI-LMLFDSFASA-N. The full InChI is InChI=1S/C12H18O6/c1-7(2)12(13)18-9-5-16-10-8(17-6-14-3)4-15-11(9)10/h8-11H,1,4-6H2,2-3H3/t8-,9+,10-,11-/m1/s1.
What are the key properties of [(3R,3aR,6S,6aR)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate?
[(3R,3aR,6S,6aR)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate has a molecular weight of 258.27 g/mol, XLogP of 0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6S,6aR)-3-(methoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 89381495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).