(1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol

C22H28O5 — CID 102108255

IUPAC(1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3[C@H](O)[C@@H](C)[C@H]2C)cc1OC
InChIInChI=1S/C22H28O5/c1-12-13(2)22(23)16-11-20(27-6)19(26-5)10-15(16)21(12)14-7-8-17(24-3)18(9-14)25-4/h7-13,21-23H,1-6H3/t12-,13+,21-,22-/m1/s1
InChIKeyWBRPUFHEMGUPKR-YQJHHNQMSA-N
MW372.46 g/mol
LogP4.17
Rot. Bonds5

About (1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol

(1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol (PubChem CID 102108255) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is (1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name(1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol
PubChem CID102108255
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Name(1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3[C@H](O)[C@@H](C)[C@H]2C)cc1OC
InChIInChI=1S/C22H28O5/c1-12-13(2)22(23)16-11-20(27-6)19(26-5)10-15(16)21(12)14-7-8-17(24-3)18(9-14)25-4/h7-13,21-23H,1-6H3/t12-,13+,21-,22-/m1/s1
InChIKeyWBRPUFHEMGUPKR-YQJHHNQMSA-N
XLogP4.17
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2S,3R)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalene
CID 3045276
4-[(1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene
CID 166441849
4-[(1R,2R,3S,4S)-2-(3,4-dimethoxyphenyl)-3,4-dimethylcyclobutyl]-1,2-dimethoxybenzene
CID 16756782
[4-[(1R,2S,3S)-6-acetyloxy-3-ethyl-5-methoxy-2-methyl-2,3-dihydro-1H-inden-1-yl]-2-methoxyphenyl] acetate
CID 99947252
(NZ)-N-[3-(3,4-dimethoxyphenyl)-5,6-dimethoxy-2-methyl-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 45480891
(2R,3S,4S,5S)-2,5-bis(3,4-dimethoxyphenyl)-3,4-dimethylthiolane
CID 70401013
(5R,6R,7S)-5-(3,4-dimethoxyphenyl)-6,7-dimethyl-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxole
CID 15559453
(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
4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol
CID 101110679
5,6-dimethoxy-2,3-dihydro-1H-indene-1,2-diol
CID 71395890
methyl (3S,4R)-4-(3,4-dimethoxyphenyl)-3-(hydroxymethyl)-6,7-dimethoxy-3,4-dihydronaphthalene-2-carboxylate
CID 102228908

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol?
The IUPAC name of (1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol (CID 102108255) is (1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol.
What is the SMILES notation for (1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol?
The canonical SMILES for (1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol is COc1ccc([C@@H]2c3cc(OC)c(OC)cc3[C@H](O)[C@@H](C)[C@H]2C)cc1OC.
What is the InChIKey of (1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol?
The InChIKey is WBRPUFHEMGUPKR-YQJHHNQMSA-N. The full InChI is InChI=1S/C22H28O5/c1-12-13(2)22(23)16-11-20(27-6)19(26-5)10-15(16)21(12)14-7-8-17(24-3)18(9-14)25-4/h7-13,21-23H,1-6H3/t12-,13+,21-,22-/m1/s1.
What are the key properties of (1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol?
(1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol has a molecular weight of 372.46 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4R)-4-(3,4-dimethoxyphenyl)-6,7-dimethoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 102108255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).