(3S,3aR,6R,6aR)-6-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C12H22O5 — CID 89381496

IUPAC(3S,3aR,6R,6aR)-6-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCC(C)(C)COCO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C12H22O5/c1-12(2,3)6-14-7-17-9-5-16-10-8(13)4-15-11(9)10/h8-11,13H,4-7H2,1-3H3/t8-,9+,10+,11+/m0/s1
InChIKeyIZEPCQKVPCTDPT-LNFKQOIKSA-N
MW246.30 g/mol
LogP0.55
Rot. Bonds4

About (3S,3aR,6R,6aR)-6-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3S,3aR,6R,6aR)-6-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 89381496) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-6-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-6-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID89381496
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(3S,3aR,6R,6aR)-6-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESCC(C)(C)COCO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C12H22O5/c1-12(2,3)6-14-7-17-9-5-16-10-8(13)4-15-11(9)10/h8-11,13H,4-7H2,1-3H3/t8-,9+,10+,11+/m0/s1
InChIKeyIZEPCQKVPCTDPT-LNFKQOIKSA-N
XLogP0.55
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aR,6R,6aR)-6-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Related Compounds

alpha-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-
CID 2723618
beta-D-Fructofuranoside, ethyl
CID 11769694
1,2-O-isopropylidene-alpha-D-xylofuranose
CID 88338
Seprilose
CID 60818
Diacetone-D-glucose
CID 7067560
1,2-O-Isopropylidene-alpha-D-glucofuranose
CID 87704
beta-D-fructofuranosyl-(2,1)-beta-D-fructofuranose
CID 439552
Butyl fructofuranoside
CID 13386213
1,2,5,6-Di-O-isopropylidene-alpha-D-allofuranose
CID 2724706
1,2:5,6-di-O-isopropylidene-D-mannitol
CID 96011
Methyl 2,3-O-(1-methylethylidene)-beta-D-ribofuranoside
CID 96666
(1S)-1-[(3aR,5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol
CID 11806201

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-6-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The IUPAC name of (3S,3aR,6R,6aR)-6-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 89381496) is (3S,3aR,6R,6aR)-6-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.
What is the SMILES notation for (3S,3aR,6R,6aR)-6-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The canonical SMILES for (3S,3aR,6R,6aR)-6-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CC(C)(C)COCO[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O.
What is the InChIKey of (3S,3aR,6R,6aR)-6-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
The InChIKey is IZEPCQKVPCTDPT-LNFKQOIKSA-N. The full InChI is InChI=1S/C12H22O5/c1-12(2,3)6-14-7-17-9-5-16-10-8(13)4-15-11(9)10/h8-11,13H,4-7H2,1-3H3/t8-,9+,10+,11+/m0/s1.
What are the key properties of (3S,3aR,6R,6aR)-6-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?
(3S,3aR,6R,6aR)-6-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 246.30 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-6-(2,2-dimethylpropoxymethoxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 89381496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).