5-[(2R,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole

C23H28O7 — CID 101432617

IUPAC5-[(2R,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole
SMILESCOC[C@@H]1[C@H](COC)[C@@H](c2ccc(OC)c(OC)c2)O[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H28O7/c1-24-11-16-17(12-25-2)23(15-6-8-19-21(10-15)29-13-28-19)30-22(16)14-5-7-18(26-3)20(9-14)27-4/h5-10,16-17,22-23H,11-13H2,1-4H3/t16-,17+,22+,23-/m0/s1
InChIKeyOGTJJRNJLHLKFF-QOKUDNMUSA-N
MW416.47 g/mol
LogP3.77
Rot. Bonds8

About 5-[(2R,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole

5-[(2R,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole (PubChem CID 101432617) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is 5-[(2R,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole.

Molecular Properties

Compound Name5-[(2R,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole
PubChem CID101432617
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Name5-[(2R,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole
SMILESCOC[C@@H]1[C@H](COC)[C@@H](c2ccc(OC)c(OC)c2)O[C@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C23H28O7/c1-24-11-16-17(12-25-2)23(15-6-8-19-21(10-15)29-13-28-19)30-22(16)14-5-7-18(26-3)20(9-14)27-4/h5-10,16-17,22-23H,11-13H2,1-4H3/t16-,17+,22+,23-/m0/s1
InChIKeyOGTJJRNJLHLKFF-QOKUDNMUSA-N
XLogP3.77
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2R,3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole
CID 101477397
6-[(2R,3R,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 162941534
(3aR,4S,6R,6aR)-4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one
CID 139193486
4-[(2S,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 102260959
4-[(2S,3S,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol
CID 122389430
(5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
CID 101241675
1-(1,3-benzodioxol-5-yl)-2-[4-[5-[4-[1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
CID 11399874
(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4S,5R)-5-[4-[(1R,2S)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
CID 94266112
(1R,2S)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2S,3R,4R,5S)-5-[4-[(1R,2R)-1-(3,4-dimethoxyphenyl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
CID 11585724
(1R,2R)-1-(1,3-benzodioxol-5-yl)-2-[4-[(2R,3S,4S,5R)-5-[4-[(1R,2R)-1-(1,3-benzodioxol-5-yl)-1-hydroxypropan-2-yl]oxy-3-methoxyphenyl]-3,4-dimethyloxolan-2-yl]-2-methoxyphenoxy]propan-1-ol
CID 162895415
5-[(2R,3R,4R,5S)-5-(1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2,3-dimethoxyphenol
CID 118711164
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

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole?
The IUPAC name of 5-[(2R,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole (CID 101432617) is 5-[(2R,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole.
What is the SMILES notation for 5-[(2R,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole?
The canonical SMILES for 5-[(2R,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole is COC[C@@H]1[C@H](COC)[C@@H](c2ccc(OC)c(OC)c2)O[C@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[(2R,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole?
The InChIKey is OGTJJRNJLHLKFF-QOKUDNMUSA-N. The full InChI is InChI=1S/C23H28O7/c1-24-11-16-17(12-25-2)23(15-6-8-19-21(10-15)29-13-28-19)30-22(16)14-5-7-18(26-3)20(9-14)27-4/h5-10,16-17,22-23H,11-13H2,1-4H3/t16-,17+,22+,23-/m0/s1.
What are the key properties of 5-[(2R,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole?
5-[(2R,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole has a molecular weight of 416.47 g/mol, XLogP of 3.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole is sourced from PubChem (CID 101432617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).