dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate

C22H34O12 — CID 134937951

IUPACdipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C22H34O12/c1-10(2)30-20(26)17(21(27)31-11(3)4)16-19(33-14(7)25)18(32-13(6)24)15(9-29-12(5)23)34-22(16)28-8/h10-11,15-19,22H,9H2,1-8H3/t15-,16-,18+,19-,22-/m1/s1
InChIKeyRFUKXLQKDRJFRW-BGJVTLFHSA-N
MW490.50 g/mol
LogP0.92
Rot. Bonds10

About dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate

dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate (PubChem CID 134937951) has the molecular formula C22H34O12 and a molecular weight of 490.50 g/mol. Its IUPAC name is dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
PubChem CID134937951
Molecular FormulaC22H34O12
Molecular Weight490.50 g/mol
Exact Mass490.21
IUPAC Namedipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C(C(=O)OC(C)C)C(=O)OC(C)C
InChIInChI=1S/C22H34O12/c1-10(2)30-20(26)17(21(27)31-11(3)4)16-19(33-14(7)25)18(32-13(6)24)15(9-29-12(5)23)34-22(16)28-8/h10-11,15-19,22H,9H2,1-8H3/t15-,16-,18+,19-,22-/m1/s1
InChIKeyRFUKXLQKDRJFRW-BGJVTLFHSA-N
XLogP0.92
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.50
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate?
The IUPAC name of dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate (CID 134937951) is dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate.
What is the SMILES notation for dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate?
The canonical SMILES for dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate is CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1C(C(=O)OC(C)C)C(=O)OC(C)C.
What is the InChIKey of dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate?
The InChIKey is RFUKXLQKDRJFRW-BGJVTLFHSA-N. The full InChI is InChI=1S/C22H34O12/c1-10(2)30-20(26)17(21(27)31-11(3)4)16-19(33-14(7)25)18(32-13(6)24)15(9-29-12(5)23)34-22(16)28-8/h10-11,15-19,22H,9H2,1-8H3/t15-,16-,18+,19-,22-/m1/s1.
What are the key properties of dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate?
dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate has a molecular weight of 490.50 g/mol, XLogP of 0.92, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-methoxyoxan-3-yl]propanedioate is sourced from PubChem (CID 134937951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).