15-[2-(14-carboxytetradecoxy)-4-[[4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]pentadecanoic acid

C50H78O10 — CID 163066909

IUPAC15-[2-(14-carboxytetradecoxy)-4-[[4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]pentadecanoic acid
SMILESCOc1ccc(CC2C(=O)OCC2Cc2ccc(OCCCCCCCCCCCCCCC(=O)O)c(OCCCCCCCCCCCCCCC(=O)O)c2)cc1OC
InChIInChI=1S/C50H78O10/c1-56-44-31-29-41(37-46(44)57-2)36-43-42(39-60-50(43)55)35-40-30-32-45(58-33-25-21-17-13-9-5-3-7-11-15-19-23-27-48(51)52)47(38-40)59-34-26-22-18-14-10-6-4-8-12-16-20-24-28-49(53)54/h29-32,37-38,42-43H,3-28,33-36,39H2,1-2H3,(H,51,52)(H,53,54)
InChIKeyOJJMTFRRXVXBKT-UHFFFAOYSA-N
MW839.16 g/mol
LogP12.35
Rot. Bonds38

About 15-[2-(14-carboxytetradecoxy)-4-[[4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]pentadecanoic acid

15-[2-(14-carboxytetradecoxy)-4-[[4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]pentadecanoic acid (PubChem CID 163066909) has the molecular formula C50H78O10 and a molecular weight of 839.16 g/mol. Its IUPAC name is 15-[2-(14-carboxytetradecoxy)-4-[[4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]pentadecanoic acid.

Molecular Properties

Compound Name15-[2-(14-carboxytetradecoxy)-4-[[4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]pentadecanoic acid
PubChem CID163066909
Molecular FormulaC50H78O10
Molecular Weight839.16 g/mol
Exact Mass838.56
IUPAC Name15-[2-(14-carboxytetradecoxy)-4-[[4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]pentadecanoic acid
SMILESCOc1ccc(CC2C(=O)OCC2Cc2ccc(OCCCCCCCCCCCCCCC(=O)O)c(OCCCCCCCCCCCCCCC(=O)O)c2)cc1OC
InChIInChI=1S/C50H78O10/c1-56-44-31-29-41(37-46(44)57-2)36-43-42(39-60-50(43)55)35-40-30-32-45(58-33-25-21-17-13-9-5-3-7-11-15-19-23-27-48(51)52)47(38-40)59-34-26-22-18-14-10-6-4-8-12-16-20-24-28-49(53)54/h29-32,37-38,42-43H,3-28,33-36,39H2,1-2H3,(H,51,52)(H,53,54)
InChIKeyOJJMTFRRXVXBKT-UHFFFAOYSA-N
XLogP12.35
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.16
LogP ≤ 512.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one
CID 140918252
(3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 71574966
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]methyl]oxolan-2-one
CID 71714363
(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158275652
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;octanoate
CID 131742260
(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 71575250
4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]oxolan-2-one
CID 66549178
(3R,4R)-3-[[4-[2-(2-chlorophenyl)ethoxy]-3-methoxyphenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 71712431
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;propanoate
CID 131742255
(3R,4R)-3-[[3-[5-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methyl]-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
CID 155531872
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] octane-1-sulfonate
CID 10792726

Frequently Asked Questions

What is the IUPAC name of 15-[2-(14-carboxytetradecoxy)-4-[[4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]pentadecanoic acid?
The IUPAC name of 15-[2-(14-carboxytetradecoxy)-4-[[4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]pentadecanoic acid (CID 163066909) is 15-[2-(14-carboxytetradecoxy)-4-[[4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]pentadecanoic acid.
What is the SMILES notation for 15-[2-(14-carboxytetradecoxy)-4-[[4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]pentadecanoic acid?
The canonical SMILES for 15-[2-(14-carboxytetradecoxy)-4-[[4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]pentadecanoic acid is COc1ccc(CC2C(=O)OCC2Cc2ccc(OCCCCCCCCCCCCCCC(=O)O)c(OCCCCCCCCCCCCCCC(=O)O)c2)cc1OC.
What is the InChIKey of 15-[2-(14-carboxytetradecoxy)-4-[[4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]pentadecanoic acid?
The InChIKey is OJJMTFRRXVXBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H78O10/c1-56-44-31-29-41(37-46(44)57-2)36-43-42(39-60-50(43)55)35-40-30-32-45(58-33-25-21-17-13-9-5-3-7-11-15-19-23-27-48(51)52)47(38-40)59-34-26-22-18-14-10-6-4-8-12-16-20-24-28-49(53)54/h29-32,37-38,42-43H,3-28,33-36,39H2,1-2H3,(H,51,52)(H,53,54).
What are the key properties of 15-[2-(14-carboxytetradecoxy)-4-[[4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]pentadecanoic acid?
15-[2-(14-carboxytetradecoxy)-4-[[4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]pentadecanoic acid has a molecular weight of 839.16 g/mol, XLogP of 12.35, 38 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[2-(14-carboxytetradecoxy)-4-[[4-[(3,4-dimethoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl]phenoxy]pentadecanoic acid is sourced from PubChem (CID 163066909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).