diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-(2-cyclopropylethynyl)-4,5-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate

C26H32O10 — CID 146276560

IUPACdiethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-(2-cyclopropylethynyl)-4,5-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
SMILESCCOC(=O)C(Cc1ccccc1)(OC[C@H]1OC(O)[C@H](O)[C@]1(C#CC1CC1)OC(C)=O)C(=O)OCC
InChIInChI=1S/C26H32O10/c1-4-32-23(30)26(24(31)33-5-2,15-19-9-7-6-8-10-19)34-16-20-25(36-17(3)27,14-13-18-11-12-18)21(28)22(29)35-20/h6-10,18,20-22,28-29H,4-5,11-12,15-16H2,1-3H3/t20-,21+,22?,25-/m1/s1
InChIKeyFSKGHQAQKMTJQC-SRGAATOTSA-N
MW504.53 g/mol
LogP0.90
Rot. Bonds10

About diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-(2-cyclopropylethynyl)-4,5-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate

diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-(2-cyclopropylethynyl)-4,5-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate (PubChem CID 146276560) has the molecular formula C26H32O10 and a molecular weight of 504.53 g/mol. Its IUPAC name is diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-(2-cyclopropylethynyl)-4,5-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-(2-cyclopropylethynyl)-4,5-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
PubChem CID146276560
Molecular FormulaC26H32O10
Molecular Weight504.53 g/mol
Exact Mass504.20
IUPAC Namediethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-(2-cyclopropylethynyl)-4,5-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate
SMILESCCOC(=O)C(Cc1ccccc1)(OC[C@H]1OC(O)[C@H](O)[C@]1(C#CC1CC1)OC(C)=O)C(=O)OCC
InChIInChI=1S/C26H32O10/c1-4-32-23(30)26(24(31)33-5-2,15-19-9-7-6-8-10-19)34-16-20-25(36-17(3)27,14-13-18-11-12-18)21(28)22(29)35-20/h6-10,18,20-22,28-29H,4-5,11-12,15-16H2,1-3H3/t20-,21+,22?,25-/m1/s1
InChIKeyFSKGHQAQKMTJQC-SRGAATOTSA-N
XLogP0.90
TPSA137.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-(2-cyclopropylethynyl)-4,5-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate?
The IUPAC name of diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-(2-cyclopropylethynyl)-4,5-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate (CID 146276560) is diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-(2-cyclopropylethynyl)-4,5-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate.
What is the SMILES notation for diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-(2-cyclopropylethynyl)-4,5-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate?
The canonical SMILES for diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-(2-cyclopropylethynyl)-4,5-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate is CCOC(=O)C(Cc1ccccc1)(OC[C@H]1OC(O)[C@H](O)[C@]1(C#CC1CC1)OC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-(2-cyclopropylethynyl)-4,5-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate?
The InChIKey is FSKGHQAQKMTJQC-SRGAATOTSA-N. The full InChI is InChI=1S/C26H32O10/c1-4-32-23(30)26(24(31)33-5-2,15-19-9-7-6-8-10-19)34-16-20-25(36-17(3)27,14-13-18-11-12-18)21(28)22(29)35-20/h6-10,18,20-22,28-29H,4-5,11-12,15-16H2,1-3H3/t20-,21+,22?,25-/m1/s1.
What are the key properties of diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-(2-cyclopropylethynyl)-4,5-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate?
diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-(2-cyclopropylethynyl)-4,5-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate has a molecular weight of 504.53 g/mol, XLogP of 0.90, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[(2R,3S,4R)-3-acetyloxy-3-(2-cyclopropylethynyl)-4,5-dihydroxyoxolan-2-yl]methoxy]-2-benzylpropanedioate is sourced from PubChem (CID 146276560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).