(1S,2R,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene

C24H32O6 — CID 162910470

IUPAC(1S,2R,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene
SMILESCOC[C@H]1Cc2cc(OC)c(OC)cc2[C@H](c2ccc(OC)c(OC)c2)[C@H]1COC
InChIInChI=1S/C24H32O6/c1-25-13-17-9-16-11-22(29-5)23(30-6)12-18(16)24(19(17)14-26-2)15-7-8-20(27-3)21(10-15)28-4/h7-8,10-12,17,19,24H,9,13-14H2,1-6H3/t17-,19+,24+/m1/s1
InChIKeyCZZKSEXMNQGXJU-VUMVONDWSA-N
MW416.51 g/mol
LogP3.93
Rot. Bonds9

About (1S,2R,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene

(1S,2R,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 162910470) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is (1S,2R,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name(1S,2R,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID162910470
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name(1S,2R,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene
SMILESCOC[C@H]1Cc2cc(OC)c(OC)cc2[C@H](c2ccc(OC)c(OC)c2)[C@H]1COC
InChIInChI=1S/C24H32O6/c1-25-13-17-9-16-11-22(29-5)23(30-6)12-18(16)24(19(17)14-26-2)15-7-8-20(27-3)21(10-15)28-4/h7-8,10-12,17,19,24H,9,13-14H2,1-6H3/t17-,19+,24+/m1/s1
InChIKeyCZZKSEXMNQGXJU-VUMVONDWSA-N
XLogP3.93
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.93
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
(5R,6S,7S)-5-(3,4-dimethoxyphenyl)-6,7-bis(methoxymethyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
CID 101241675
(1S,2S,3R)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalene
CID 3045276
4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol
CID 145288160
(6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 11631864
6,7-diethyl-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 78192297
2-[[6,7-dimethoxy-1-(3-methoxy-4-phenylmethoxyphenyl)-3-(phenylmethoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxane
CID 129181825
(1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 102108255
(5R,6R,7S)-5-(3,4-dimethoxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
CID 15559453
(2R,3R,4S,5R)-2-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 14521043
(2R,3R,4S,5R)-2-[[(1R,2S,3S)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 129181999
(6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 129175910

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of (1S,2R,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene (CID 162910470) is (1S,2R,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for (1S,2R,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for (1S,2R,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene is COC[C@H]1Cc2cc(OC)c(OC)cc2[C@H](c2ccc(OC)c(OC)c2)[C@H]1COC.
What is the InChIKey of (1S,2R,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is CZZKSEXMNQGXJU-VUMVONDWSA-N. The full InChI is InChI=1S/C24H32O6/c1-25-13-17-9-16-11-22(29-5)23(30-6)12-18(16)24(19(17)14-26-2)15-7-8-20(27-3)21(10-15)28-4/h7-8,10-12,17,19,24H,9,13-14H2,1-6H3/t17-,19+,24+/m1/s1.
What are the key properties of (1S,2R,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene?
(1S,2R,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 416.51 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-bis(methoxymethyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 162910470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).