(3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol

C13H14O5 — CID 10988689

IUPAC(3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol
SMILESO[C@H]1OC[C@@H]2[C@H]1CO[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C13H14O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12-14H,4-6H2/t8-,9-,12-,13+/m1/s1
InChIKeyDRUQKRWRXOUEGS-RQSQLSILSA-N
MW250.25 g/mol
LogP1.07
Rot. Bonds1

About (3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol

(3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol (PubChem CID 10988689) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol.

Molecular Properties

Compound Name(3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol
PubChem CID10988689
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol
SMILESO[C@H]1OC[C@@H]2[C@H]1CO[C@@H]2c1ccc2c(c1)OCO2
InChIInChI=1S/C13H14O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12-14H,4-6H2/t8-,9-,12-,13+/m1/s1
InChIKeyDRUQKRWRXOUEGS-RQSQLSILSA-N
XLogP1.07
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(3R,6R)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxole
CID 101066122
6-[(3aR,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-ol
CID 68666147
(3R,3aR,6R,6aS)-3,6-bis(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-ol
CID 53321864
(3S,3aS,4R,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-ol
CID 162932623
4-[(3R,3aS,6R,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenol
CID 70695728
5-[(6R)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 163187665
5-[(3S,3aR,6R,6aR)-6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 101389128
2-[[6-[(3R,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-1,3-benzodioxol-5-yl]oxy]phenol
CID 101407475
5-[(3S,3aR,6S,6aR)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole
CID 91884985
5-[(3S,3aS,6R,6aS)-6-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole
CID 162902548
2-[4-[6-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162895346
5-[(1R,2S,5R,6S,9S)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]-1,3-benzodioxole
CID 11873078

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol?
The IUPAC name of (3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol (CID 10988689) is (3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol.
What is the SMILES notation for (3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol?
The canonical SMILES for (3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol is O[C@H]1OC[C@@H]2[C@H]1CO[C@@H]2c1ccc2c(c1)OCO2.
What is the InChIKey of (3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol?
The InChIKey is DRUQKRWRXOUEGS-RQSQLSILSA-N. The full InChI is InChI=1S/C13H14O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12-14H,4-6H2/t8-,9-,12-,13+/m1/s1.
What are the key properties of (3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol?
(3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol has a molecular weight of 250.25 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6S,6aS)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-ol is sourced from PubChem (CID 10988689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).