4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid

C38H58O7 — CID 89468664

IUPAC4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid
SMILESCCCCOC[C@H]1O[C@@H](c2cc(Cc3ccc(CC)cc3)ccc2C(=O)O)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C38H58O7/c1-6-11-21-41-27-33-35(42-22-12-7-2)37(44-24-14-9-4)36(43-23-13-8-3)34(45-33)32-26-30(19-20-31(32)38(39)40)25-29-17-15-28(10-5)16-18-29/h15-20,26,33-37H,6-14,21-25,27H2,1-5H3,(H,39,40)/t33-,34+,35-,36?,37+/m1/s1
InChIKeyBDKBRQMNCLFARB-AXFRAJIDSA-N
MW626.88 g/mol
LogP8.35
Rot. Bonds22

About 4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid

4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid (PubChem CID 89468664) has the molecular formula C38H58O7 and a molecular weight of 626.88 g/mol. Its IUPAC name is 4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid
PubChem CID89468664
Molecular FormulaC38H58O7
Molecular Weight626.88 g/mol
Exact Mass626.42
IUPAC Name4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid
SMILESCCCCOC[C@H]1O[C@@H](c2cc(Cc3ccc(CC)cc3)ccc2C(=O)O)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC
InChIInChI=1S/C38H58O7/c1-6-11-21-41-27-33-35(42-22-12-7-2)37(44-24-14-9-4)36(43-23-13-8-3)34(45-33)32-26-30(19-20-31(32)38(39)40)25-29-17-15-28(10-5)16-18-29/h15-20,26,33-37H,6-14,21-25,27H2,1-5H3,(H,39,40)/t33-,34+,35-,36?,37+/m1/s1
InChIKeyBDKBRQMNCLFARB-AXFRAJIDSA-N
XLogP8.35
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.88
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-chloro-4-[(4-ethylphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenol
CID 89283894
(2R,3R,4R,5S,6S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[4-chloro-5-[(4-ethylphenyl)methyl]-2-(prop-2-enoxymethyl)phenyl]oxane
CID 89012348
2-[4-(1-benzothiophen-2-ylmethyl)-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]phenoxy]acetic acid
CID 71199724
2,6-dichloro-3-[(4-ethylphenyl)methyl]-5-[(3S,5R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]pyrazine
CID 88944959
[(2R,4S,5R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl] benzoate
CID 162496053
(2R,3R,4R,5S)-3,4,5-tributoxy-2-(butoxymethyl)-6-[6-[(4-methoxyphenyl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-yl]oxane
CID 71110681
[5-[(2S,4R,5R)-3-butoxy-5-(butoxymethyl)-4-phenylmethoxyoxolan-2-yl]-2,4-difluorophenyl]methyl acetate
CID 122661569
(2S,3S,5R,6R)-2-[5-(1-benzothiophen-2-ylmethyl)-2-(2-methylperoxyethoxy)phenyl]-3,4,5-tributoxy-6-(butoxymethyl)oxane
CID 89233862
(3R,4R,5R,6R)-4-pentoxy-6-(pentoxymethyl)-5-phenylmethoxyoxane-2,3-diol
CID 121434721
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
7-chloro-6-[(4-methoxyphenyl)methyl]-4-[(3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]-2,3-dihydro-1-benzofuran
CID 90089106

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid?
The IUPAC name of 4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid (CID 89468664) is 4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid.
What is the SMILES notation for 4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid?
The canonical SMILES for 4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid is CCCCOC[C@H]1O[C@@H](c2cc(Cc3ccc(CC)cc3)ccc2C(=O)O)C(OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.
What is the InChIKey of 4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid?
The InChIKey is BDKBRQMNCLFARB-AXFRAJIDSA-N. The full InChI is InChI=1S/C38H58O7/c1-6-11-21-41-27-33-35(42-22-12-7-2)37(44-24-14-9-4)36(43-23-13-8-3)34(45-33)32-26-30(19-20-31(32)38(39)40)25-29-17-15-28(10-5)16-18-29/h15-20,26,33-37H,6-14,21-25,27H2,1-5H3,(H,39,40)/t33-,34+,35-,36?,37+/m1/s1.
What are the key properties of 4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid?
4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid has a molecular weight of 626.88 g/mol, XLogP of 8.35, 22 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylphenyl)methyl]-2-[(2S,3S,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]benzoic acid is sourced from PubChem (CID 89468664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).