2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol

C28H38O8 — CID 162994305

IUPAC2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
SMILESCOc1cc(CCC2CC(O)C(CCO)C(c3cc(OC)c(O)c(OC4CCCC4)c3)O2)ccc1O
InChIInChI=1S/C28H38O8/c1-33-24-13-17(8-10-22(24)30)7-9-20-16-23(31)21(11-12-29)28(36-20)18-14-25(34-2)27(32)26(15-18)35-19-5-3-4-6-19/h8,10,13-15,19-21,23,28-32H,3-7,9,11-12,16H2,1-2H3
InChIKeyZAULVVAYHZYQGA-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.26
Rot. Bonds10

About 2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol

2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol (PubChem CID 162994305) has the molecular formula C28H38O8 and a molecular weight of 502.60 g/mol. Its IUPAC name is 2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol.

Molecular Properties

Compound Name2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
PubChem CID162994305
Molecular FormulaC28H38O8
Molecular Weight502.60 g/mol
Exact Mass502.26
IUPAC Name2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
SMILESCOc1cc(CCC2CC(O)C(CCO)C(c3cc(OC)c(O)c(OC4CCCC4)c3)O2)ccc1O
InChIInChI=1S/C28H38O8/c1-33-24-13-17(8-10-22(24)30)7-9-20-16-23(31)21(11-12-29)28(36-20)18-14-25(34-2)27(32)26(15-18)35-19-5-3-4-6-19/h8,10,13-15,19-21,23,28-32H,3-7,9,11-12,16H2,1-2H3
InChIKeyZAULVVAYHZYQGA-UHFFFAOYSA-N
XLogP4.26
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S,4S,6S)-2-[3-[2-(ethylamino)ethoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
CID 162866999
[(2S,4R,6S)-2-(3-cyclopentyloxy-4,5-dihydroxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
CID 162830870
(2R,4S,6S)-2-[4-hydroxy-3-methoxy-5-[(1S,3S)-3-(2-methylpropyl)cyclopentyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
CID 162874747
2-[3-[[3-[(6-amino-1,2-dihydropyridin-4-yl)methyl]-6-methylpiperidin-2-yl]methoxy]-4-hydroxy-5-methoxyphenyl]-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol
CID 163151339
1-[(2R,3S)-1-(2-amino-4-pyridinyl)-3-(ethylamino)-4-[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]butan-2-yl]cyclohexane-1-carboxylic acid
CID 162954647
(6R,7R,10S,11S,13R)-10-(2-amino-4-pyridinyl)-11-[[2-hydroxy-5-[(2S,3S,4S,6S)-4-hydroxy-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid
CID 162853261
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)heptane-3,5-diol
CID 163096425
[2-(3,4-dihydroxy-5-spiro[4.4]nonan-3-yloxyphenyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
CID 162826908
[(2S,4S,6S)-2-[3,4-dihydroxy-5-[4-(2-oxoethyl)cyclohexyl]oxyphenyl]-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-yl] acetate
CID 163084458
10-(6-amino-1,2-dihydropyridin-4-yl)-11-[[2-hydroxy-5-[4-hydroxy-3-(2-hydroxyethyl)-6-[2-[4-hydroxy-3-(hydroxymethoxy)phenyl]ethyl]oxan-2-yl]-3-methoxyphenoxy]methyl]-13-methyl-12-azadispiro[4.0.46.45]tetradec-8-ene-7-carboxylic acid
CID 163166597
2-(3-cyclobutyloxy-4-methoxyphenyl)ethanol
CID 117318425
(3S,5S)-1-(3-cyclohexyloxy-4-hydroxyphenyl)-7-[4-hydroxy-3-(hydroxymethoxy)-5-methoxyphenyl]heptane-3,5-diol
CID 162931201

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol?
The IUPAC name of 2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol (CID 162994305) is 2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol.
What is the SMILES notation for 2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol?
The canonical SMILES for 2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol is COc1cc(CCC2CC(O)C(CCO)C(c3cc(OC)c(O)c(OC4CCCC4)c3)O2)ccc1O.
What is the InChIKey of 2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol?
The InChIKey is ZAULVVAYHZYQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O8/c1-33-24-13-17(8-10-22(24)30)7-9-20-16-23(31)21(11-12-29)28(36-20)18-14-25(34-2)27(32)26(15-18)35-19-5-3-4-6-19/h8,10,13-15,19-21,23,28-32H,3-7,9,11-12,16H2,1-2H3.
What are the key properties of 2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol?
2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol has a molecular weight of 502.60 g/mol, XLogP of 4.26, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclopentyloxy-4-hydroxy-5-methoxyphenyl)-3-(2-hydroxyethyl)-6-[2-(4-hydroxy-3-methoxyphenyl)ethyl]oxan-4-ol is sourced from PubChem (CID 162994305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).