(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;methyl 2-methylprop-2-enoate

C11H18O6 — CID 146313796

IUPAC(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C6H10O4.C5H8O2/c7-3-1-9-6-4(8)2-10-5(3)6;1-4(2)5(6)7-3/h3-8H,1-2H2;1H2,2-3H3/t3-,4+,5-,6-;/m1./s1
InChIKeyHJMHOJRJBPMHIW-VFQQELCFSA-N
MW246.26 g/mol
LogP-0.76
Rot. Bonds1

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

(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;methyl 2-methylprop-2-enoate (PubChem CID 146313796) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;methyl 2-methylprop-2-enoate
PubChem CID146313796
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C6H10O4.C5H8O2/c7-3-1-9-6-4(8)2-10-5(3)6;1-4(2)5(6)7-3/h3-8H,1-2H2;1H2,2-3H3/t3-,4+,5-,6-;/m1./s1
InChIKeyHJMHOJRJBPMHIW-VFQQELCFSA-N
XLogP-0.76
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;methyl 2-methylprop-2-enoate with MolForge

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Related Compounds

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deuterium monohydride;methyl 2-methylprop-2-enoate
CID 161063033
(3aR,6aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol
CID 129010301
(3aS)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol
CID 145221120

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;methyl 2-methylprop-2-enoate?
The IUPAC name of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;methyl 2-methylprop-2-enoate (CID 146313796) is (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;methyl 2-methylprop-2-enoate.
What is the SMILES notation for (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;methyl 2-methylprop-2-enoate?
The canonical SMILES for (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.
What is the InChIKey of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;methyl 2-methylprop-2-enoate?
The InChIKey is HJMHOJRJBPMHIW-VFQQELCFSA-N. The full InChI is InChI=1S/C6H10O4.C5H8O2/c7-3-1-9-6-4(8)2-10-5(3)6;1-4(2)5(6)7-3/h3-8H,1-2H2;1H2,2-3H3/t3-,4+,5-,6-;/m1./s1.
What are the key properties of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;methyl 2-methylprop-2-enoate?
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;methyl 2-methylprop-2-enoate has a molecular weight of 246.26 g/mol, XLogP of -0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 146313796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).