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

C20H22O7 — CID 163028163

IUPAC5-[(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
SMILESCOc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(O)c(O)c(OC)c2)ccc1O
InChIInChI=1S/C20H22O7/c1-24-16-6-10(3-4-14(16)21)19-12-8-27-20(13(12)9-26-19)11-5-15(22)18(23)17(7-11)25-2/h3-7,12-13,19-23H,8-9H2,1-2H3/t12-,13-,19+,20+/m0/s1
InChIKeyBAMUCOAOGMYNQY-ISZNXKAUSA-N
MW374.39 g/mol
LogP2.90
Rot. Bonds4

About 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

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 (PubChem CID 163028163) has the molecular formula C20H22O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID163028163
Molecular FormulaC20H22O7
Molecular Weight374.39 g/mol
Exact Mass374.14
IUPAC Name5-[(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
SMILESCOc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(O)c(O)c(OC)c2)ccc1O
InChIInChI=1S/C20H22O7/c1-24-16-6-10(3-4-14(16)21)19-12-8-27-20(13(12)9-26-19)11-5-15(22)18(23)17(7-11)25-2/h3-7,12-13,19-23H,8-9H2,1-2H3/t12-,13-,19+,20+/m0/s1
InChIKeyBAMUCOAOGMYNQY-ISZNXKAUSA-N
XLogP2.90
TPSA97.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

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
4-[(3aS,6aS)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
CID 10669690
4-[(3S,6S)-6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
CID 59871518
4-[3-(4-hydroxy-3-methoxyphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]furan-6-yl]-2-methoxyphenol
CID 162838904
2-[5-[(3R,3aR,6R,6aS)-3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-hydroxy-3-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)ethanone
CID 156599164
2-[2-hydroxy-5-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-3-methoxyphenyl]-6-methoxy-4-propylphenol
CID 162462075
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
4-[(3S,3aR,6S,6aR)-6-(3,4,5-trimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-2,6-dimethoxyphenol
CID 44555396
4-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-4-yl)-2-methoxyphenol
CID 19009448
4-[(2R,5S,6S)-6-[(2S,5S,6R)-5-(4-hydroxy-3,5-dimethoxyphenyl)-2-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-1,4-dioxepan-6-yl]-2-[(S)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-1,4-dioxepan-5-yl]-2,6-dimethoxyphenol
CID 162921704
7-[6-(4-hydroxy-3,5-dimethoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 162854280
[4-[3-(4-hydroxy-3-methoxyphenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]-2-methoxyphenyl] hydrogen sulfate
CID 162817191

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(O)c(O)c(OC)c2)ccc1O.
What is the InChIKey of 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?
The InChIKey is BAMUCOAOGMYNQY-ISZNXKAUSA-N. The full InChI is InChI=1S/C20H22O7/c1-24-16-6-10(3-4-14(16)21)19-12-8-27-20(13(12)9-26-19)11-5-15(22)18(23)17(7-11)25-2/h3-7,12-13,19-23H,8-9H2,1-2H3/t12-,13-,19+,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 374.39 g/mol, XLogP of 2.90, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163028163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).