[4-(3,5-dimethoxy-4-propoxyphenyl)-5,7-dimethoxy-6-propoxy-3-(propoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate

C33H48O9 — CID 74392808

IUPAC[4-(3,5-dimethoxy-4-propoxyphenyl)-5,7-dimethoxy-6-propoxy-3-(propoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
SMILESCCCOCC1C(COC(C)=O)Cc2cc(OC)c(OCCC)c(OC)c2C1c1cc(OC)c(OCCC)c(OC)c1
InChIInChI=1S/C33H48O9/c1-9-12-39-20-25-24(19-42-21(4)34)15-22-16-28(37-7)32(41-14-11-3)33(38-8)30(22)29(25)23-17-26(35-5)31(40-13-10-2)27(18-23)36-6/h16-18,24-25,29H,9-15,19-20H2,1-8H3
InChIKeyOPLGIHUKHKHBQN-UHFFFAOYSA-N
MW588.74 g/mol
LogP6.21
Rot. Bonds17

About [4-(3,5-dimethoxy-4-propoxyphenyl)-5,7-dimethoxy-6-propoxy-3-(propoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate

[4-(3,5-dimethoxy-4-propoxyphenyl)-5,7-dimethoxy-6-propoxy-3-(propoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate (PubChem CID 74392808) has the molecular formula C33H48O9 and a molecular weight of 588.74 g/mol. Its IUPAC name is [4-(3,5-dimethoxy-4-propoxyphenyl)-5,7-dimethoxy-6-propoxy-3-(propoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[4-(3,5-dimethoxy-4-propoxyphenyl)-5,7-dimethoxy-6-propoxy-3-(propoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
PubChem CID74392808
Molecular FormulaC33H48O9
Molecular Weight588.74 g/mol
Exact Mass588.33
IUPAC Name[4-(3,5-dimethoxy-4-propoxyphenyl)-5,7-dimethoxy-6-propoxy-3-(propoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
SMILESCCCOCC1C(COC(C)=O)Cc2cc(OC)c(OCCC)c(OC)c2C1c1cc(OC)c(OCCC)c(OC)c1
InChIInChI=1S/C33H48O9/c1-9-12-39-20-25-24(19-42-21(4)34)15-22-16-28(37-7)32(41-14-11-3)33(38-8)30(22)29(25)23-17-26(35-5)31(40-13-10-2)27(18-23)36-6/h16-18,24-25,29H,9-15,19-20H2,1-8H3
InChIKeyOPLGIHUKHKHBQN-UHFFFAOYSA-N
XLogP6.21
TPSA90.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.74
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate
CID 25137562
[3-(hydroxymethyl)-5,6,7-trimethoxy-4-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
CID 72773069
[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methyl hydrogen sulfate
CID 10075429
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(1R,2S,3S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 42636908
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1S,2R,3R)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
CID 42636907
[(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-5,7-dimethoxy-3-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl 3,4,5-trihydroxybenzoate
CID 102195324
(2S,3R,4S,5S,6R)-2-[[(2R,3R,4R)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162985714
(2R,3R,4S,5S,6R)-2-[[(2S,3S,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98642927
1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2,7-diol
CID 162979657
[(5S,6R,7S,8R)-6-(acetyloxymethyl)-5-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydrobenzo[f][1,3]benzodioxol-7-yl]methyl acetate
CID 10369284
8-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-dimethoxy-6,7-dimethyl-5,6,7,8-tetrahydronaphthalen-2-ol
CID 23263984
methyl 5-methoxy-6-propoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 15893367

Frequently Asked Questions

What is the IUPAC name of [4-(3,5-dimethoxy-4-propoxyphenyl)-5,7-dimethoxy-6-propoxy-3-(propoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate?
The IUPAC name of [4-(3,5-dimethoxy-4-propoxyphenyl)-5,7-dimethoxy-6-propoxy-3-(propoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate (CID 74392808) is [4-(3,5-dimethoxy-4-propoxyphenyl)-5,7-dimethoxy-6-propoxy-3-(propoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate.
What is the SMILES notation for [4-(3,5-dimethoxy-4-propoxyphenyl)-5,7-dimethoxy-6-propoxy-3-(propoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate?
The canonical SMILES for [4-(3,5-dimethoxy-4-propoxyphenyl)-5,7-dimethoxy-6-propoxy-3-(propoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate is CCCOCC1C(COC(C)=O)Cc2cc(OC)c(OCCC)c(OC)c2C1c1cc(OC)c(OCCC)c(OC)c1.
What is the InChIKey of [4-(3,5-dimethoxy-4-propoxyphenyl)-5,7-dimethoxy-6-propoxy-3-(propoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate?
The InChIKey is OPLGIHUKHKHBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O9/c1-9-12-39-20-25-24(19-42-21(4)34)15-22-16-28(37-7)32(41-14-11-3)33(38-8)30(22)29(25)23-17-26(35-5)31(40-13-10-2)27(18-23)36-6/h16-18,24-25,29H,9-15,19-20H2,1-8H3.
What are the key properties of [4-(3,5-dimethoxy-4-propoxyphenyl)-5,7-dimethoxy-6-propoxy-3-(propoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate?
[4-(3,5-dimethoxy-4-propoxyphenyl)-5,7-dimethoxy-6-propoxy-3-(propoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate has a molecular weight of 588.74 g/mol, XLogP of 6.21, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,5-dimethoxy-4-propoxyphenyl)-5,7-dimethoxy-6-propoxy-3-(propoxymethyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl acetate is sourced from PubChem (CID 74392808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).