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

C9H16O7 — CID 66740695

IUPAC(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate
SMILESCOC(=O)OC.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C6H10O4.C3H6O3/c7-3-1-9-6-4(8)2-10-5(3)6;1-5-3(4)6-2/h3-8H,1-2H2;1-2H3/t3-,4+,5-,6-;/m1./s1
InChIKeyZRVRHOFGTGLBTG-VFQQELCFSA-N
MW236.22 g/mol
LogP-1.10
Rot. Bonds

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

(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate (PubChem CID 66740695) has the molecular formula C9H16O7 and a molecular weight of 236.22 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.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate
PubChem CID66740695
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Name(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate
SMILESCOC(=O)OC.O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C6H10O4.C3H6O3/c7-3-1-9-6-4(8)2-10-5(3)6;1-5-3(4)6-2/h3-8H,1-2H2;1-2H3/t3-,4+,5-,6-;/m1./s1
InChIKeyZRVRHOFGTGLBTG-VFQQELCFSA-N
XLogP-1.10
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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?
The IUPAC name of (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate (CID 66740695) is (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate.
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?
The canonical SMILES for (3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate is 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?
The InChIKey is ZRVRHOFGTGLBTG-VFQQELCFSA-N. The full InChI is InChI=1S/C6H10O4.C3H6O3/c7-3-1-9-6-4(8)2-10-5(3)6;1-5-3(4)6-2/h3-8H,1-2H2;1-2H3/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?
(3S,3aR,6R,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diol;dimethyl carbonate has a molecular weight of 236.22 g/mol, XLogP of -1.10, 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 is sourced from PubChem (CID 66740695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).