[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate

C38H58O7 — CID 102280073

IUPAC[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H]1[C@@H](Cc2ccc(O)c(OC)c2)CO[C@@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C38H58O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37(41)44-28-32-31(24-29-20-22-33(39)35(25-29)42-2)27-45-38(32)30-21-23-34(40)36(26-30)43-3/h20-23,25-26,31-32,38-40H,4-19,24,27-28H2,1-3H3/t31-,32-,38+/m0/s1
InChIKeySZWINFKJFCQUBG-KPUYCTTMSA-N
MW626.88 g/mol
LogP9.47
Rot. Bonds23

About [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate

[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate (PubChem CID 102280073) has the molecular formula C38H58O7 and a molecular weight of 626.88 g/mol. Its IUPAC name is [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate.

Molecular Properties

Compound Name[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate
PubChem CID102280073
Molecular FormulaC38H58O7
Molecular Weight626.88 g/mol
Exact Mass626.42
IUPAC Name[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H]1[C@@H](Cc2ccc(O)c(OC)c2)CO[C@@H]1c1ccc(O)c(OC)c1
InChIInChI=1S/C38H58O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37(41)44-28-32-31(24-29-20-22-33(39)35(25-29)42-2)27-45-38(32)30-21-23-34(40)36(26-30)43-3/h20-23,25-26,31-32,38-40H,4-19,24,27-28H2,1-3H3/t31-,32-,38+/m0/s1
InChIKeySZWINFKJFCQUBG-KPUYCTTMSA-N
XLogP9.47
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.88
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 11497321
[(2S,3R,4R)-2-(1,3-benzodioxol-5-yl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl acetate
CID 77050709
4-[[(3R,4R,5S)-4-(hydroxymethyl)-5-(3,4,5-trimethoxyphenyl)oxolan-3-yl]methyl]-2-methoxyphenol
CID 14655034
(4-hydroxy-3-methoxyphenyl)methyl undecanoate
CID 15979965
(4-hydroxy-3-methoxyphenyl)methyl tridecanoate
CID 25120035
[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methanol;[(2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]oxolan-3-yl]methyl 2,2-dimethylpropanoate
CID 158454220
[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(3-hydroxy-4-methoxyphenyl)methyl]oxolan-3-yl]methyl 3-[(2S)-2-hydroxy-3-methoxy-3-oxopropyl]benzoate
CID 102188497
(2S,3R,4S,5S,6R)-2-[[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162955391
2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate
CID 101421508
[4-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl butanoate
CID 162954810
ethoxyethane;(4-hydroxy-3-methoxyphenyl)methyl nonanoate
CID 155414836
[(2S,3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)oxolan-3-yl]methyl (E)-2-methylbut-2-enoate
CID 129185466

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate?
The IUPAC name of [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate (CID 102280073) is [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate.
What is the SMILES notation for [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate?
The canonical SMILES for [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H]1[C@@H](Cc2ccc(O)c(OC)c2)CO[C@@H]1c1ccc(O)c(OC)c1.
What is the InChIKey of [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate?
The InChIKey is SZWINFKJFCQUBG-KPUYCTTMSA-N. The full InChI is InChI=1S/C38H58O7/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37(41)44-28-32-31(24-29-20-22-33(39)35(25-29)42-2)27-45-38(32)30-21-23-34(40)36(26-30)43-3/h20-23,25-26,31-32,38-40H,4-19,24,27-28H2,1-3H3/t31-,32-,38+/m0/s1.
What are the key properties of [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate?
[(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate has a molecular weight of 626.88 g/mol, XLogP of 9.47, 23 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R)-2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl octadecanoate is sourced from PubChem (CID 102280073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).