(3S,3aS,6R,6aR)-3,6-bis(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-ol

C23H24O8 — CID 163020165

IUPAC(3S,3aS,6R,6aR)-3,6-bis(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-ol
SMILESCO[C@@]1(Cc2ccc3c(c2)OCO3)OC[C@@H]2[C@@H](Cc3ccc4c(c3)OCO4)OC[C@@]21O
InChIInChI=1S/C23H24O8/c1-25-23(9-15-3-5-18-21(8-15)30-13-28-18)22(24)11-26-19(16(22)10-31-23)6-14-2-4-17-20(7-14)29-12-27-17/h2-5,7-8,16,19,24H,6,9-13H2,1H3/t16-,19-,22-,23+/m1/s1
InChIKeyDOHWIZQQMDSAHJ-SAVREHANSA-N
MW428.44 g/mol
LogP2.05
Rot. Bonds5

About (3S,3aS,6R,6aR)-3,6-bis(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-ol

(3S,3aS,6R,6aR)-3,6-bis(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-ol (PubChem CID 163020165) has the molecular formula C23H24O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is (3S,3aS,6R,6aR)-3,6-bis(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-ol.

Molecular Properties

Compound Name(3S,3aS,6R,6aR)-3,6-bis(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-ol
PubChem CID163020165
Molecular FormulaC23H24O8
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name(3S,3aS,6R,6aR)-3,6-bis(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-ol
SMILESCO[C@@]1(Cc2ccc3c(c2)OCO3)OC[C@@H]2[C@@H](Cc3ccc4c(c3)OCO4)OC[C@@]21O
InChIInChI=1S/C23H24O8/c1-25-23(9-15-3-5-18-21(8-15)30-13-28-18)22(24)11-26-19(16(22)10-31-23)6-14-2-4-17-20(7-14)29-12-27-17/h2-5,7-8,16,19,24H,6,9-13H2,1H3/t16-,19-,22-,23+/m1/s1
InChIKeyDOHWIZQQMDSAHJ-SAVREHANSA-N
XLogP2.05
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,3aS,6R,6aR)-3,6-bis(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-ol with MolForge

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Related Compounds

(3S,4R)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 10916044
(3R,4S)-4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-3-hydroxyoxolan-2-one
CID 14630578
(3R,4R)-3,4-bis(1,3-benzodioxol-5-ylmethyl)-3,4-dimethyloxolan-2-ol
CID 163416461
5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole
CID 59800034
(3R,3aS,6S,6aR)-3,6-bis(1,3-benzodioxol-5-yl)-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3,3a-diol
CID 162910976
5-[(2-tert-butyl-2-methyl-1,3-dioxolan-4-yl)methyl]-1,3-benzodioxole
CID 54325794
1-(1,3-benzodioxol-5-yl)propan-2-ol;5-(oxiran-2-ylmethyl)-1,3-benzodioxole
CID 174391845
acetic acid;3,4-bis(1,3-benzodioxol-5-ylmethyl)oxolan-2-ol
CID 71402885
(3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25183244
5-[(5-ethoxyoxolan-3-yl)methyl]-1,3-benzodioxole
CID 11096999
[(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] 2-methylbut-2-enoate
CID 162906932
[(3S,4S)-3-(1,3-benzodioxol-5-ylmethyl)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl] (Z)-2-methylbut-2-enoate
CID 101297597

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6R,6aR)-3,6-bis(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-ol?
The IUPAC name of (3S,3aS,6R,6aR)-3,6-bis(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-ol (CID 163020165) is (3S,3aS,6R,6aR)-3,6-bis(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-ol.
What is the SMILES notation for (3S,3aS,6R,6aR)-3,6-bis(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-ol?
The canonical SMILES for (3S,3aS,6R,6aR)-3,6-bis(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-ol is CO[C@@]1(Cc2ccc3c(c2)OCO3)OC[C@@H]2[C@@H](Cc3ccc4c(c3)OCO4)OC[C@@]21O.
What is the InChIKey of (3S,3aS,6R,6aR)-3,6-bis(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-ol?
The InChIKey is DOHWIZQQMDSAHJ-SAVREHANSA-N. The full InChI is InChI=1S/C23H24O8/c1-25-23(9-15-3-5-18-21(8-15)30-13-28-18)22(24)11-26-19(16(22)10-31-23)6-14-2-4-17-20(7-14)29-12-27-17/h2-5,7-8,16,19,24H,6,9-13H2,1H3/t16-,19-,22-,23+/m1/s1.
What are the key properties of (3S,3aS,6R,6aR)-3,6-bis(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-ol?
(3S,3aS,6R,6aR)-3,6-bis(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-ol has a molecular weight of 428.44 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,6R,6aR)-3,6-bis(1,3-benzodioxol-5-ylmethyl)-3-methoxy-1,4,6,6a-tetrahydrofuro[3,4-c]furan-3a-ol is sourced from PubChem (CID 163020165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).