[2-[(2S,3S,4S)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-(2-hydroxybenzoyl)oxyethyl] 2-hydroxybenzoate

C25H30O10 — CID 70685106

IUPAC[2-[(2S,3S,4S)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-(2-hydroxybenzoyl)oxyethyl] 2-hydroxybenzoate
SMILESCCCO[C@H]1[C@H](O)C(OCC)O[C@H]1C(COC(=O)c1ccccc1O)OC(=O)c1ccccc1O
InChIInChI=1S/C25H30O10/c1-3-13-32-22-20(28)25(31-4-2)35-21(22)19(34-24(30)16-10-6-8-12-18(16)27)14-33-23(29)15-9-5-7-11-17(15)26/h5-12,19-22,25-28H,3-4,13-14H2,1-2H3/t19?,20-,21-,22-,25?/m0/s1
InChIKeyVKRBJYIBLRSBNI-XZCKPTJWSA-N
MW490.51 g/mol
LogP2.40
Rot. Bonds11

About [2-[(2S,3S,4S)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-(2-hydroxybenzoyl)oxyethyl] 2-hydroxybenzoate

[2-[(2S,3S,4S)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-(2-hydroxybenzoyl)oxyethyl] 2-hydroxybenzoate (PubChem CID 70685106) has the molecular formula C25H30O10 and a molecular weight of 490.51 g/mol. Its IUPAC name is [2-[(2S,3S,4S)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-(2-hydroxybenzoyl)oxyethyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[2-[(2S,3S,4S)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-(2-hydroxybenzoyl)oxyethyl] 2-hydroxybenzoate
PubChem CID70685106
Molecular FormulaC25H30O10
Molecular Weight490.51 g/mol
Exact Mass490.18
IUPAC Name[2-[(2S,3S,4S)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-(2-hydroxybenzoyl)oxyethyl] 2-hydroxybenzoate
SMILESCCCO[C@H]1[C@H](O)C(OCC)O[C@H]1C(COC(=O)c1ccccc1O)OC(=O)c1ccccc1O
InChIInChI=1S/C25H30O10/c1-3-13-32-22-20(28)25(31-4-2)35-21(22)19(34-24(30)16-10-6-8-12-18(16)27)14-33-23(29)15-9-5-7-11-17(15)26/h5-12,19-22,25-28H,3-4,13-14H2,1-2H3/t19?,20-,21-,22-,25?/m0/s1
InChIKeyVKRBJYIBLRSBNI-XZCKPTJWSA-N
XLogP2.40
TPSA140.98 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [2-[(2S,3S,4S)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-(2-hydroxybenzoyl)oxyethyl] 2-hydroxybenzoate with MolForge

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Related Compounds

[(2R)-2-[(2R,3R,4R)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-(2-hydroxybenzoyl)oxyethyl] 2-hydroxybenzoate
CID 3058744
(2S,3S,4S,5S)-5-[1,2-bis[(4-chlorophenyl)methoxy]ethyl]-2-ethoxy-4-propoxyoxolan-3-ol
CID 6917800
3-[(2R)-2-[(2R,3R,4R)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-methoxyethyl]-1-methyl-1-nitrosourea
CID 22816411
ethyl 2-hydroxybenzoate;formaldehyde
CID 158790120
[2-acetyloxy-2-(3,4-diacetyloxy-5-phenylmethoxyoxolan-2-yl)ethyl] acetate
CID 560999
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate
CID 11055674
icosyl 2-hydroxybenzoate
CID 19044963
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
2-O-pentan-2-yl 1-O-propyl benzene-1,2-dicarboxylate
CID 6424024

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,3S,4S)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-(2-hydroxybenzoyl)oxyethyl] 2-hydroxybenzoate?
The IUPAC name of [2-[(2S,3S,4S)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-(2-hydroxybenzoyl)oxyethyl] 2-hydroxybenzoate (CID 70685106) is [2-[(2S,3S,4S)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-(2-hydroxybenzoyl)oxyethyl] 2-hydroxybenzoate.
What is the SMILES notation for [2-[(2S,3S,4S)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-(2-hydroxybenzoyl)oxyethyl] 2-hydroxybenzoate?
The canonical SMILES for [2-[(2S,3S,4S)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-(2-hydroxybenzoyl)oxyethyl] 2-hydroxybenzoate is CCCO[C@H]1[C@H](O)C(OCC)O[C@H]1C(COC(=O)c1ccccc1O)OC(=O)c1ccccc1O.
What is the InChIKey of [2-[(2S,3S,4S)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-(2-hydroxybenzoyl)oxyethyl] 2-hydroxybenzoate?
The InChIKey is VKRBJYIBLRSBNI-XZCKPTJWSA-N. The full InChI is InChI=1S/C25H30O10/c1-3-13-32-22-20(28)25(31-4-2)35-21(22)19(34-24(30)16-10-6-8-12-18(16)27)14-33-23(29)15-9-5-7-11-17(15)26/h5-12,19-22,25-28H,3-4,13-14H2,1-2H3/t19?,20-,21-,22-,25?/m0/s1.
What are the key properties of [2-[(2S,3S,4S)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-(2-hydroxybenzoyl)oxyethyl] 2-hydroxybenzoate?
[2-[(2S,3S,4S)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-(2-hydroxybenzoyl)oxyethyl] 2-hydroxybenzoate has a molecular weight of 490.51 g/mol, XLogP of 2.40, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,3S,4S)-5-ethoxy-4-hydroxy-3-propoxyoxolan-2-yl]-2-(2-hydroxybenzoyl)oxyethyl] 2-hydroxybenzoate is sourced from PubChem (CID 70685106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).