dimethyl 2-(5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl)-2,3-dihydroxybutanedioate

C20H34O12 — CID 67083419

IUPACdimethyl 2-(5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl)-2,3-dihydroxybutanedioate
SMILESCCCCCCCC1(OC)OC(C(=O)OC)(C(O)(C(=O)OC)C(O)C(=O)OC)C(O)C1O
InChIInChI=1S/C20H34O12/c1-6-7-8-9-10-11-18(31-5)12(21)13(22)20(32-18,17(26)30-4)19(27,16(25)29-3)14(23)15(24)28-2/h12-14,21-23,27H,6-11H2,1-5H3
InChIKeyFJCGVFDVHPHQRR-UHFFFAOYSA-N
MW466.48 g/mol
LogP-1.21
Rot. Bonds12

About dimethyl 2-(5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl)-2,3-dihydroxybutanedioate

dimethyl 2-(5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl)-2,3-dihydroxybutanedioate (PubChem CID 67083419) has the molecular formula C20H34O12 and a molecular weight of 466.48 g/mol. Its IUPAC name is dimethyl 2-(5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl)-2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namedimethyl 2-(5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl)-2,3-dihydroxybutanedioate
PubChem CID67083419
Molecular FormulaC20H34O12
Molecular Weight466.48 g/mol
Exact Mass466.21
IUPAC Namedimethyl 2-(5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl)-2,3-dihydroxybutanedioate
SMILESCCCCCCCC1(OC)OC(C(=O)OC)(C(O)(C(=O)OC)C(O)C(=O)OC)C(O)C1O
InChIInChI=1S/C20H34O12/c1-6-7-8-9-10-11-18(31-5)12(21)13(22)20(32-18,17(26)30-4)19(27,16(25)29-3)14(23)15(24)28-2/h12-14,21-23,27H,6-11H2,1-5H3
InChIKeyFJCGVFDVHPHQRR-UHFFFAOYSA-N
XLogP-1.21
TPSA178.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.48
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze dimethyl 2-(5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl)-2,3-dihydroxybutanedioate with MolForge

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Related Compounds

[(2R)-2-[(5S,8R)-6,9-dioxo-2-propan-2-yloxy-1,7-dioxaspiro[4.4]nonan-8-yl]-2-hydroxyethyl] hexadecanoate
CID 10481524
(3R,4R,5S,8R)-8-Decyl-3,4-dihydroxy-2,6-dioxo-1,7-dioxaspiro[4.4]nonane-4-carboxylic acid
CID 9999347
(2R,3S,4S)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylic acid
CID 11451615
(1S,3S,4S,5R,6R,7R)-6-((4R,6S)-4,6-Dimethyl-octanoyloxy)-4,7-dihydroxy-1-(3-oxo-butyl)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44318804
Hexadecanoic acid (R)-2-((4aS,7R,7aR)-2,4a-dihydroxy-7a-methoxy-5-oxo-hexahydro-furo[3,4-b]pyran-7-yl)-2-hydroxy-ethyl ester
CID 10345949
(2R)-4-[(3R,4S,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl]oxy-2-hydroxy-2-methyl-4-oxobutanoic acid
CID 10349892
(2S)-4-[(3R,4S,5R,8S,9S,12R)-12-[(2S,3S,6R,8S,9R)-3,9-dimethyl-8-[(3S)-3-methyl-4-oxopentyl]-1,7-dioxaspiro[5.5]undecan-2-yl]-5,9-dihydroxy-4-methoxy-2,8-dimethyl-7-oxotridecan-3-yl]oxy-2-hydroxy-2-methyl-4-oxobutanoic acid
CID 44288167
(2S,3R,4R)-2-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylic acid
CID 10452038
(2R,3R,4S)-4-dodecyl-3,4-dihydroxy-5-oxooxolane-2,3-dicarboxylic acid
CID 10452039
Cinatrin D
CID 122372552
Cinatrin C2
CID 131946
Cinatrin B
CID 71341380

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl)-2,3-dihydroxybutanedioate?
The IUPAC name of dimethyl 2-(5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl)-2,3-dihydroxybutanedioate (CID 67083419) is dimethyl 2-(5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl)-2,3-dihydroxybutanedioate.
What is the SMILES notation for dimethyl 2-(5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl)-2,3-dihydroxybutanedioate?
The canonical SMILES for dimethyl 2-(5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl)-2,3-dihydroxybutanedioate is CCCCCCCC1(OC)OC(C(=O)OC)(C(O)(C(=O)OC)C(O)C(=O)OC)C(O)C1O.
What is the InChIKey of dimethyl 2-(5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl)-2,3-dihydroxybutanedioate?
The InChIKey is FJCGVFDVHPHQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O12/c1-6-7-8-9-10-11-18(31-5)12(21)13(22)20(32-18,17(26)30-4)19(27,16(25)29-3)14(23)15(24)28-2/h12-14,21-23,27H,6-11H2,1-5H3.
What are the key properties of dimethyl 2-(5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl)-2,3-dihydroxybutanedioate?
dimethyl 2-(5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl)-2,3-dihydroxybutanedioate has a molecular weight of 466.48 g/mol, XLogP of -1.21, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl)-2,3-dihydroxybutanedioate is sourced from PubChem (CID 67083419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).