1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate

C26H42O20 — CID 101011423

IUPAC1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate
SMILESCOCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCOC
InChIInChI=1S/C26H42O20/c1-39-7-3-9-41-21(33)15(27)17(29)23(35)43-11-5-13-45-25(37)19(31)20(32)26(38)46-14-6-12-44-24(36)18(30)16(28)22(34)42-10-4-8-40-2/h15-20,27-32H,3-14H2,1-2H3/t15-,16-,17-,18-,19-,20-/m1/s1
InChIKeyLLVQIEPEPPTVFV-BZIXAJQCSA-N
MW674.60 g/mol
LogP-4.74
Rot. Bonds25

About 1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate

1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate (PubChem CID 101011423) has the molecular formula C26H42O20 and a molecular weight of 674.60 g/mol. Its IUPAC name is 1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate.

Molecular Properties

Compound Name1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate
PubChem CID101011423
Molecular FormulaC26H42O20
Molecular Weight674.60 g/mol
Exact Mass674.23
IUPAC Name1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate
SMILESCOCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCOC
InChIInChI=1S/C26H42O20/c1-39-7-3-9-41-21(33)15(27)17(29)23(35)43-11-5-13-45-25(37)19(31)20(32)26(38)46-14-6-12-44-24(36)18(30)16(28)22(34)42-10-4-8-40-2/h15-20,27-32H,3-14H2,1-2H3/t15-,16-,17-,18-,19-,20-/m1/s1
InChIKeyLLVQIEPEPPTVFV-BZIXAJQCSA-N
XLogP-4.74
TPSA297.64 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.60
LogP ≤ 5-4.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate with MolForge

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Related Compounds

3-methoxypropyl 2-amino-3-hydroxybutanoate
CID 61277179
3-methoxypropyl 2-sulfanylpropanoate
CID 107018238
bis(4-methoxybutyl) 2,3-dimethylbutanedioate
CID 101278780
bis(4-methoxybutyl) 2-hydroxybutanedioate
CID 139707067
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
6-methoxyhexyl 2-methylpropanoate
CID 135199835
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
3-methoxypropyl 3-amino-2-methoxypropanoate
CID 106109463
bis(3-methoxypropyl) (Z)-but-2-enedioate
CID 87255789
bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
6-methoxyhexyl 8-methoxyoctyl carbonate
CID 131971124
butyl 3-methoxypropyl carbonate
CID 87247582

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate?
The IUPAC name of 1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate (CID 101011423) is 1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate.
What is the SMILES notation for 1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate?
The canonical SMILES for 1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate is COCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCOC.
What is the InChIKey of 1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate?
The InChIKey is LLVQIEPEPPTVFV-BZIXAJQCSA-N. The full InChI is InChI=1S/C26H42O20/c1-39-7-3-9-41-21(33)15(27)17(29)23(35)43-11-5-13-45-25(37)19(31)20(32)26(38)46-14-6-12-44-24(36)18(30)16(28)22(34)42-10-4-8-40-2/h15-20,27-32H,3-14H2,1-2H3/t15-,16-,17-,18-,19-,20-/m1/s1.
What are the key properties of 1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate?
1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate has a molecular weight of 674.60 g/mol, XLogP of -4.74, 25 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[(2R,3R)-4-[3-[(2R,3R)-2,3-dihydroxy-4-(3-methoxypropoxy)-4-oxobutanoyl]oxypropoxy]-2,3-dihydroxy-4-oxobutanoyl]oxypropyl] 4-O-(3-methoxypropyl) (2R,3R)-2,3-dihydroxybutanedioate is sourced from PubChem (CID 101011423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).