4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol

C21H26O6 — CID 145288160

IUPAC4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol
SMILESCOc1cc(C2c3cc(OC)c(OC)cc3C[C@H](CO)C2CO)ccc1O
InChIInChI=1S/C21H26O6/c1-25-18-7-12(4-5-17(18)24)21-15-9-20(27-3)19(26-2)8-13(15)6-14(10-22)16(21)11-23/h4-5,7-9,14,16,21-24H,6,10-11H2,1-3H3/t14-,16?,21?/m1/s1
InChIKeyPDWZFAROGANMAJ-HXJYWVFZSA-N
MW374.43 g/mol
LogP2.32
Rot. Bonds6

About 4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol

4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol (PubChem CID 145288160) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is 4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol
PubChem CID145288160
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol
SMILESCOc1cc(C2c3cc(OC)c(OC)cc3C[C@H](CO)C2CO)ccc1O
InChIInChI=1S/C21H26O6/c1-25-18-7-12(4-5-17(18)24)21-15-9-20(27-3)19(26-2)8-13(15)6-14(10-22)16(21)11-23/h4-5,7-9,14,16,21-24H,6,10-11H2,1-3H3/t14-,16?,21?/m1/s1
InChIKeyPDWZFAROGANMAJ-HXJYWVFZSA-N
XLogP2.32
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(6R,7R,8R)-8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 11631864
(6S,7S)-5-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3-methyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 129175910
8-(4-hydroxy-3-methoxyphenyl)-6,7-bis(hydroxymethyl)-3,4-dimethoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 162927882
6,7-diethyl-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
CID 78192297
(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
(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
4-[(1S,2S,7R,8R,9S)-2-(4-hydroxy-3-methoxyphenyl)-1,7,8-tris(hydroxymethyl)-4-methoxy-1,2,6,7,8,9-hexahydrobenzo[e][1]benzofuran-9-yl]-2-methoxyphenol
CID 125181495
(2R,3R,4S,5S,6R)-2-[[(1R,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 53483794
(2R,3R,4R,5R,6S)-2-[[(1R,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 162883936
(3R,4S,5S,6R)-2-[[(1R,2R,3R)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25061482
(2R,3R,4S,5R)-2-[[(2S,3S)-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6,7-dimethyl-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxane-3,4,5-triol
CID 129175902
4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalene-1,6-diol
CID 101110679

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol?
The IUPAC name of 4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol (CID 145288160) is 4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol.
What is the SMILES notation for 4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol?
The canonical SMILES for 4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol is COc1cc(C2c3cc(OC)c(OC)cc3C[C@H](CO)C2CO)ccc1O.
What is the InChIKey of 4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol?
The InChIKey is PDWZFAROGANMAJ-HXJYWVFZSA-N. The full InChI is InChI=1S/C21H26O6/c1-25-18-7-12(4-5-17(18)24)21-15-9-20(27-3)19(26-2)8-13(15)6-14(10-22)16(21)11-23/h4-5,7-9,14,16,21-24H,6,10-11H2,1-3H3/t14-,16?,21?/m1/s1.
What are the key properties of 4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol?
4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol has a molecular weight of 374.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-2,3-bis(hydroxymethyl)-6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-2-methoxyphenol is sourced from PubChem (CID 145288160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).