dimethyl 2-[(3R,4S,5R)-3,4,5,6-tetraacetyloxyhexyl]propanedioate

C19H28O12 — CID 134969981

IUPACdimethyl 2-[(3R,4S,5R)-3,4,5,6-tetraacetyloxyhexyl]propanedioate
SMILESCOC(=O)C(CC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C(=O)OC
InChIInChI=1S/C19H28O12/c1-10(20)28-9-16(30-12(3)22)17(31-13(4)23)15(29-11(2)21)8-7-14(18(24)26-5)19(25)27-6/h14-17H,7-9H2,1-6H3/t15-,16-,17+/m1/s1
InChIKeyTUIZEQZCRMDHBM-ZACQAIPSSA-N
MW448.42 g/mol
LogP0.09
Rot. Bonds12

About dimethyl 2-[(3R,4S,5R)-3,4,5,6-tetraacetyloxyhexyl]propanedioate

dimethyl 2-[(3R,4S,5R)-3,4,5,6-tetraacetyloxyhexyl]propanedioate (PubChem CID 134969981) has the molecular formula C19H28O12 and a molecular weight of 448.42 g/mol. Its IUPAC name is dimethyl 2-[(3R,4S,5R)-3,4,5,6-tetraacetyloxyhexyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3R,4S,5R)-3,4,5,6-tetraacetyloxyhexyl]propanedioate
PubChem CID134969981
Molecular FormulaC19H28O12
Molecular Weight448.42 g/mol
Exact Mass448.16
IUPAC Namedimethyl 2-[(3R,4S,5R)-3,4,5,6-tetraacetyloxyhexyl]propanedioate
SMILESCOC(=O)C(CC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C(=O)OC
InChIInChI=1S/C19H28O12/c1-10(20)28-9-16(30-12(3)22)17(31-13(4)23)15(29-11(2)21)8-7-14(18(24)26-5)19(25)27-6/h14-17H,7-9H2,1-6H3/t15-,16-,17+/m1/s1
InChIKeyTUIZEQZCRMDHBM-ZACQAIPSSA-N
XLogP0.09
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 50.09
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'}

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Related Compounds

Lankanolide
CID 124201527
D-Glucitol hexaisostearate
CID 44144770
(3R,4S,5S,6R,7R,9R,10S,11S,12R,13S,14R)-14-ethyl-4,6,7,10,12,13-hexahydroxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CID 11133574
(3R,4S,5R,6S,7S,9R,11R,12S,13S,14R)-14-Ethyl-3,5,7,9,11,13-hexamethyl-2,10-dioxooxacyclotetradecane-4,6,12-triyl triacetate
CID 44141883
methyl (2R,4S)-4-methoxy-4-[(2S,3S,5R)-3-methoxy-5-methyl-6-oxooxan-2-yl]-2-methylbutanoate
CID 134878102
[(2R,3R,4R,5S,6R)-3,4,5-triacetyloxy-6-[[(3R,4R,5R)-4-acetyloxy-2-oxo-5-(2-oxopropyl)oxan-3-yl]methyl]oxan-2-yl]methyl acetate
CID 134930823
diethyl 2-[(2S,3S,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propanedioate
CID 134931792
Ethyl 2-oxo-6-pentyloxane-3-carboxylate
CID 135072464
diethyl 2-[2-[(2R)-5-oxooxolan-2-yl]ethyl]propanedioate
CID 155934350
[4,5-Diacetoxy-6-(2-oxopropyl)tetrahydropyran-3-yl]acetic acid, ethyl ester
CID 540700
Ethyl 5-methoxy-2-ethoxycarbonylcaprylate
CID 19880058
Methyl 2-oxo-6-pentyloxane-3-carboxylate
CID 23093257

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3R,4S,5R)-3,4,5,6-tetraacetyloxyhexyl]propanedioate?
The IUPAC name of dimethyl 2-[(3R,4S,5R)-3,4,5,6-tetraacetyloxyhexyl]propanedioate (CID 134969981) is dimethyl 2-[(3R,4S,5R)-3,4,5,6-tetraacetyloxyhexyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3R,4S,5R)-3,4,5,6-tetraacetyloxyhexyl]propanedioate?
The canonical SMILES for dimethyl 2-[(3R,4S,5R)-3,4,5,6-tetraacetyloxyhexyl]propanedioate is COC(=O)C(CC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3R,4S,5R)-3,4,5,6-tetraacetyloxyhexyl]propanedioate?
The InChIKey is TUIZEQZCRMDHBM-ZACQAIPSSA-N. The full InChI is InChI=1S/C19H28O12/c1-10(20)28-9-16(30-12(3)22)17(31-13(4)23)15(29-11(2)21)8-7-14(18(24)26-5)19(25)27-6/h14-17H,7-9H2,1-6H3/t15-,16-,17+/m1/s1.
What are the key properties of dimethyl 2-[(3R,4S,5R)-3,4,5,6-tetraacetyloxyhexyl]propanedioate?
dimethyl 2-[(3R,4S,5R)-3,4,5,6-tetraacetyloxyhexyl]propanedioate has a molecular weight of 448.42 g/mol, XLogP of 0.09, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3R,4S,5R)-3,4,5,6-tetraacetyloxyhexyl]propanedioate is sourced from PubChem (CID 134969981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).