[1-acetyloxy-5-(4-hydroxy-3-methoxyphenyl)-1-(6-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentan-3-yl] 2-[3-(hydroxymethyl)phenyl]acetate

C34H40O9 — CID 163070521

IUPAC[1-acetyloxy-5-(4-hydroxy-3-methoxyphenyl)-1-(6-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentan-3-yl] 2-[3-(hydroxymethyl)phenyl]acetate
SMILESCOc1cc(CCC(CC(OC(C)=O)C2CCc3cc(O)c(OC)cc3C2)OC(=O)Cc2cccc(CO)c2)ccc1O
InChIInChI=1S/C34H40O9/c1-21(36)42-31(26-10-9-25-17-30(38)33(41-3)18-27(25)16-26)19-28(11-7-22-8-12-29(37)32(14-22)40-2)43-34(39)15-23-5-4-6-24(13-23)20-35/h4-6,8,12-14,17-18,26,28,31,35,37-38H,7,9-11,15-16,19-20H2,1-3H3
InChIKeyXYZMRSITEOQFCL-UHFFFAOYSA-N
MW592.69 g/mol
LogP4.82
Rot. Bonds13

About [1-acetyloxy-5-(4-hydroxy-3-methoxyphenyl)-1-(6-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentan-3-yl] 2-[3-(hydroxymethyl)phenyl]acetate

[1-acetyloxy-5-(4-hydroxy-3-methoxyphenyl)-1-(6-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentan-3-yl] 2-[3-(hydroxymethyl)phenyl]acetate (PubChem CID 163070521) has the molecular formula C34H40O9 and a molecular weight of 592.69 g/mol. Its IUPAC name is [1-acetyloxy-5-(4-hydroxy-3-methoxyphenyl)-1-(6-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentan-3-yl] 2-[3-(hydroxymethyl)phenyl]acetate.

Molecular Properties

Compound Name[1-acetyloxy-5-(4-hydroxy-3-methoxyphenyl)-1-(6-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentan-3-yl] 2-[3-(hydroxymethyl)phenyl]acetate
PubChem CID163070521
Molecular FormulaC34H40O9
Molecular Weight592.69 g/mol
Exact Mass592.27
IUPAC Name[1-acetyloxy-5-(4-hydroxy-3-methoxyphenyl)-1-(6-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentan-3-yl] 2-[3-(hydroxymethyl)phenyl]acetate
SMILESCOc1cc(CCC(CC(OC(C)=O)C2CCc3cc(O)c(OC)cc3C2)OC(=O)Cc2cccc(CO)c2)ccc1O
InChIInChI=1S/C34H40O9/c1-21(36)42-31(26-10-9-25-17-30(38)33(41-3)18-27(25)16-26)19-28(11-7-22-8-12-29(37)32(14-22)40-2)43-34(39)15-23-5-4-6-24(13-23)20-35/h4-6,8,12-14,17-18,26,28,31,35,37-38H,7,9-11,15-16,19-20H2,1-3H3
InChIKeyXYZMRSITEOQFCL-UHFFFAOYSA-N
XLogP4.82
TPSA131.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.69
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxyphenyl)pentan-3-yl] acetate
CID 163026614
[(5aS,6R,8S,10S,11aR)-6-acetyloxy-2-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-3-methoxy-5,5a,6,7,8,9,10,11,11a,12-decahydrocycloocta[b]naphthalen-8-yl] 2-[3-(hydroxymethyl)phenyl]acetate
CID 162831476
4-[(3R)-3-(5,6-dichloro-2,3-dihydro-1H-inden-2-yl)butyl]-2-methoxyphenol
CID 170737289
[(1R,10S,11R,13S,15R)-11-acetyloxy-5-hydroxy-15-(4-hydroxy-3-methoxyphenyl)-6-methoxy-13-tetracyclo[13.2.1.01,10.03,8]octadeca-3,5,7-trienyl] 2-[3-(hydroxymethyl)phenyl]acetate
CID 162846912
[(1R,3R)-1-acetyloxy-1-cyclooctyl-5-(4-hydroxy-3-methoxy-5-pentylphenyl)pentan-3-yl] acetate
CID 162994100
acetic acid;butane-2,3-dione;4-(hydroxymethyl)-2-methoxyphenol
CID 175343442
butanedioic acid;4-(hydroxymethyl)-2-methoxyphenol
CID 174397560
[5-acetyloxy-1,7-bis(3,4-dihydroxy-5-methoxyphenyl)heptan-3-yl] acetate
CID 102470539
[(3R,5S)-3-acetyloxy-1-(3-cyclopentyloxy-4-hydroxyphenyl)decan-5-yl] acetate
CID 162826113
4-(hydroxymethyl)-2-methoxyphenol;bis(2-methylprop-2-enoic acid)
CID 118541193
[1-[4-hydroxy-3-(2-hydroxyethoxy)phenyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-7-spiro[4.5]decan-8-ylheptan-3-yl] acetate
CID 163082306
[(3R,5S,7S)-1-(3-cyclopentyloxy-4-hydroxyphenyl)-5-hydroxy-7-(hydroxymethyl)decan-3-yl] acetate
CID 163024108

Frequently Asked Questions

What is the IUPAC name of [1-acetyloxy-5-(4-hydroxy-3-methoxyphenyl)-1-(6-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentan-3-yl] 2-[3-(hydroxymethyl)phenyl]acetate?
The IUPAC name of [1-acetyloxy-5-(4-hydroxy-3-methoxyphenyl)-1-(6-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentan-3-yl] 2-[3-(hydroxymethyl)phenyl]acetate (CID 163070521) is [1-acetyloxy-5-(4-hydroxy-3-methoxyphenyl)-1-(6-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentan-3-yl] 2-[3-(hydroxymethyl)phenyl]acetate.
What is the SMILES notation for [1-acetyloxy-5-(4-hydroxy-3-methoxyphenyl)-1-(6-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentan-3-yl] 2-[3-(hydroxymethyl)phenyl]acetate?
The canonical SMILES for [1-acetyloxy-5-(4-hydroxy-3-methoxyphenyl)-1-(6-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentan-3-yl] 2-[3-(hydroxymethyl)phenyl]acetate is COc1cc(CCC(CC(OC(C)=O)C2CCc3cc(O)c(OC)cc3C2)OC(=O)Cc2cccc(CO)c2)ccc1O.
What is the InChIKey of [1-acetyloxy-5-(4-hydroxy-3-methoxyphenyl)-1-(6-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentan-3-yl] 2-[3-(hydroxymethyl)phenyl]acetate?
The InChIKey is XYZMRSITEOQFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O9/c1-21(36)42-31(26-10-9-25-17-30(38)33(41-3)18-27(25)16-26)19-28(11-7-22-8-12-29(37)32(14-22)40-2)43-34(39)15-23-5-4-6-24(13-23)20-35/h4-6,8,12-14,17-18,26,28,31,35,37-38H,7,9-11,15-16,19-20H2,1-3H3.
What are the key properties of [1-acetyloxy-5-(4-hydroxy-3-methoxyphenyl)-1-(6-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentan-3-yl] 2-[3-(hydroxymethyl)phenyl]acetate?
[1-acetyloxy-5-(4-hydroxy-3-methoxyphenyl)-1-(6-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentan-3-yl] 2-[3-(hydroxymethyl)phenyl]acetate has a molecular weight of 592.69 g/mol, XLogP of 4.82, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-acetyloxy-5-(4-hydroxy-3-methoxyphenyl)-1-(6-hydroxy-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)pentan-3-yl] 2-[3-(hydroxymethyl)phenyl]acetate is sourced from PubChem (CID 163070521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).