dimethyl (2S,3S)-2-[(2S,3R,4R,5R)-5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl]-2,3-dihydroxybutanedioate

C20H34O12 — CID 67083418

IUPACdimethyl (2S,3S)-2-[(2S,3R,4R,5R)-5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl]-2,3-dihydroxybutanedioate
SMILESCCCCCCC[C@@]1(OC)O[C@](C(=O)OC)([C@](O)(C(=O)OC)[C@H](O)C(=O)OC)[C@H](O)[C@H]1O
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/t12-,13-,14-,18-,19-,20-/m1/s1
InChIKeyFJCGVFDVHPHQRR-WLILINMQSA-N
MW466.48 g/mol
LogP-1.21
Rot. Bonds12

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

dimethyl (2S,3S)-2-[(2S,3R,4R,5R)-5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl]-2,3-dihydroxybutanedioate (PubChem CID 67083418) has the molecular formula C20H34O12 and a molecular weight of 466.48 g/mol. Its IUPAC name is dimethyl (2S,3S)-2-[(2S,3R,4R,5R)-5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl]-2,3-dihydroxybutanedioate.

Molecular Properties

Compound Namedimethyl (2S,3S)-2-[(2S,3R,4R,5R)-5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl]-2,3-dihydroxybutanedioate
PubChem CID67083418
Molecular FormulaC20H34O12
Molecular Weight466.48 g/mol
Exact Mass466.21
IUPAC Namedimethyl (2S,3S)-2-[(2S,3R,4R,5R)-5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl]-2,3-dihydroxybutanedioate
SMILESCCCCCCC[C@@]1(OC)O[C@](C(=O)OC)([C@](O)(C(=O)OC)[C@H](O)C(=O)OC)[C@H](O)[C@H]1O
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/t12-,13-,14-,18-,19-,20-/m1/s1
InChIKeyFJCGVFDVHPHQRR-WLILINMQSA-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 (2S,3S)-2-[(2S,3R,4R,5R)-5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl]-2,3-dihydroxybutanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,3S)-2-[(2S,3R,4R,5R)-5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl]-2,3-dihydroxybutanedioate?
The IUPAC name of dimethyl (2S,3S)-2-[(2S,3R,4R,5R)-5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl]-2,3-dihydroxybutanedioate (CID 67083418) is dimethyl (2S,3S)-2-[(2S,3R,4R,5R)-5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl]-2,3-dihydroxybutanedioate.
What is the SMILES notation for dimethyl (2S,3S)-2-[(2S,3R,4R,5R)-5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl]-2,3-dihydroxybutanedioate?
The canonical SMILES for dimethyl (2S,3S)-2-[(2S,3R,4R,5R)-5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl]-2,3-dihydroxybutanedioate is CCCCCCC[C@@]1(OC)O[C@](C(=O)OC)([C@](O)(C(=O)OC)[C@H](O)C(=O)OC)[C@H](O)[C@H]1O.
What is the InChIKey of dimethyl (2S,3S)-2-[(2S,3R,4R,5R)-5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl]-2,3-dihydroxybutanedioate?
The InChIKey is FJCGVFDVHPHQRR-WLILINMQSA-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/t12-,13-,14-,18-,19-,20-/m1/s1.
What are the key properties of dimethyl (2S,3S)-2-[(2S,3R,4R,5R)-5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl]-2,3-dihydroxybutanedioate?
dimethyl (2S,3S)-2-[(2S,3R,4R,5R)-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 (2S,3S)-2-[(2S,3R,4R,5R)-5-heptyl-3,4-dihydroxy-5-methoxy-2-methoxycarbonyloxolan-2-yl]-2,3-dihydroxybutanedioate is sourced from PubChem (CID 67083418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).