(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate;prop-1-ene

C12H22O7 — CID 67574956

IUPAC(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate;prop-1-ene
SMILESC=CC.COC(=O)OC.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C6H10O4.C3H6O3.C3H6/c7-3-1-9-6-4(8)2-10-5(3)6;1-5-3(4)6-2;1-3-2/h3-8H,1-2H2;1-2H3;3H,1H2,2H3/t3-,4+,5-,6-;;/m1../s1
InChIKeyAILKPKZWLUVUJF-MGXNYLRYSA-N
MW278.30 g/mol
LogP0.10
Rot. Bonds

About (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate;prop-1-ene

(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate;prop-1-ene (PubChem CID 67574956) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate;prop-1-ene.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate;prop-1-ene
PubChem CID67574956
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate;prop-1-ene
SMILESC=CC.COC(=O)OC.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C6H10O4.C3H6O3.C3H6/c7-3-1-9-6-4(8)2-10-5(3)6;1-5-3(4)6-2;1-3-2/h3-8H,1-2H2;1-2H3;3H,1H2,2H3/t3-,4+,5-,6-;;/m1../s1
InChIKeyAILKPKZWLUVUJF-MGXNYLRYSA-N
XLogP0.10
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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;dimethyl carbonate;prop-1-ene?
The IUPAC name of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate;prop-1-ene (CID 67574956) is (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate;prop-1-ene.
What is the SMILES notation for (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate;prop-1-ene?
The canonical SMILES for (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate;prop-1-ene is C=CC.COC(=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;dimethyl carbonate;prop-1-ene?
The InChIKey is AILKPKZWLUVUJF-MGXNYLRYSA-N. The full InChI is InChI=1S/C6H10O4.C3H6O3.C3H6/c7-3-1-9-6-4(8)2-10-5(3)6;1-5-3(4)6-2;1-3-2/h3-8H,1-2H2;1-2H3;3H,1H2,2H3/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;dimethyl carbonate;prop-1-ene?
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate;prop-1-ene has a molecular weight of 278.30 g/mol, XLogP of 0.10, 0 rotatable bonds, 2 hydrogen bond donors, and 7 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;dimethyl carbonate;prop-1-ene is sourced from PubChem (CID 67574956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).