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

C20H20O6 — CID 70695728

IUPAC4-[(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
SMILESCOc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m1/s1
InChIKeyVBIRCRCPHNUJAS-NSMLZSOPSA-N
MW356.37 g/mol
LogP3.20
Rot. Bonds3

About 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

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 (PubChem CID 70695728) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID70695728
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name4-[(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
SMILESCOc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc3c(c2)OCO3)ccc1O
InChIInChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m1/s1
InChIKeyVBIRCRCPHNUJAS-NSMLZSOPSA-N
XLogP3.20
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
4-[(2S,3S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 122389430
4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 102260959
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
5-[(3S,3aR,6S,6aR)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxybenzene-1,2-diol
CID 163028163
4-[(3S,3aR,6R,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2-methoxyphenol
CID 14134109
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
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
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
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2ccc3c(c2)OCO3)ccc1O.
What is the InChIKey of 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?
The InChIKey is VBIRCRCPHNUJAS-NSMLZSOPSA-N. The full InChI is InChI=1S/C20H20O6/c1-22-17-6-11(2-4-15(17)21)19-13-8-24-20(14(13)9-23-19)12-3-5-16-18(7-12)26-10-25-16/h2-7,13-14,19-21H,8-10H2,1H3/t13-,14-,19+,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 356.37 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70695728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).