(5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole

C23H28O6 — CID 101241675

IUPAC(5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
SMILESCOC[C@H]1Cc2cc3c(cc2[C@@H](c2ccc(OC)c(OC)c2)[C@@H]1COC)OCO3
InChIInChI=1S/C23H28O6/c1-24-11-16-7-15-9-21-22(29-13-28-21)10-17(15)23(18(16)12-25-2)14-5-6-19(26-3)20(8-14)27-4/h5-6,8-10,16,18,23H,7,11-13H2,1-4H3/t16-,18-,23-/m1/s1
InChIKeyMMIPPOIFVHVHAK-JTUHZDRVSA-N
MW400.47 g/mol
LogP3.65
Rot. Bonds7

About (5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole

(5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole (PubChem CID 101241675) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is (5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole.

Molecular Properties

Compound Name(5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
PubChem CID101241675
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name(5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
SMILESCOC[C@H]1Cc2cc3c(cc2[C@@H](c2ccc(OC)c(OC)c2)[C@@H]1COC)OCO3
InChIInChI=1S/C23H28O6/c1-24-11-16-7-15-9-21-22(29-13-28-21)10-17(15)23(18(16)12-25-2)14-5-6-19(26-3)20(8-14)27-4/h5-6,8-10,16,18,23H,7,11-13H2,1-4H3/t16-,18-,23-/m1/s1
InChIKeyMMIPPOIFVHVHAK-JTUHZDRVSA-N
XLogP3.65
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2S,3R)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene
CID 11091015
(1S,2R,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene
CID 162910470
(5R,6R,7S)-5-(3,4-dimethoxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
CID 15559453
5-[(2R,3S,4R,5S)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole
CID 101432617
5-[(2R,3S,4S,5R)-5-(3,4-dimethoxyphenyl)-3,4-bis(methoxymethyl)oxolan-2-yl]-1,3-benzodioxole
CID 101477397
[(6R,7R)-7-(4-methoxyphenyl)-6,7-dihydro-5H-cyclopenta[f][1,3]benzodioxol-6-yl]methanol
CID 171383652
(1S,2S,3R)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalene
CID 3045276
(7R)-5-hydroxy-6-(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-7-carbaldehyde
CID 142963218
(8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 7014590
ethyl 7-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole-6-carboxylate
CID 85323413
[(7S,8R)-8-(3,4-dimethoxyphenyl)-6-methylidene-5-oxo-7,8-dihydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
CID 101246080
4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol
CID 145288160

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole?
The IUPAC name of (5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole (CID 101241675) is (5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole.
What is the SMILES notation for (5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole?
The canonical SMILES for (5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole is COC[C@H]1Cc2cc3c(cc2[C@@H](c2ccc(OC)c(OC)c2)[C@@H]1COC)OCO3.
What is the InChIKey of (5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole?
The InChIKey is MMIPPOIFVHVHAK-JTUHZDRVSA-N. The full InChI is InChI=1S/C23H28O6/c1-24-11-16-7-15-9-21-22(29-13-28-21)10-17(15)23(18(16)12-25-2)14-5-6-19(26-3)20(8-14)27-4/h5-6,8-10,16,18,23H,7,11-13H2,1-4H3/t16-,18-,23-/m1/s1.
What are the key properties of (5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole?
(5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole has a molecular weight of 400.47 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole is sourced from PubChem (CID 101241675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).