(3R)-4,5-dimethyl-3-[(5R)-3,4,5-trimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

C17H28O9S-2 — CID 59932073

IUPAC(3R)-4,5-dimethyl-3-[(5R)-3,4,5-trimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
SMILESCC1COC(C(=O)[O-])[C@H](OC2OC(COS(=O)(=O)[O-])[C@H](C)C(C)C2C)C1C
InChIInChI=1S/C17H30O9S/c1-8-6-23-15(16(18)19)14(9(8)2)26-17-12(5)10(3)11(4)13(25-17)7-24-27(20,21)22/h8-15,17H,6-7H2,1-5H3,(H,18,19)(H,20,21,22)/p-2/t8?,9?,10?,11-,12?,13?,14-,15?,17?/m1/s1
InChIKeyANVCLQRJJXCVCD-HQQCSCMDSA-L
MW408.47 g/mol
LogP-0.10
Rot. Bonds6

About (3R)-4,5-dimethyl-3-[(5R)-3,4,5-trimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

(3R)-4,5-dimethyl-3-[(5R)-3,4,5-trimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate (PubChem CID 59932073) has the molecular formula C17H28O9S-2 and a molecular weight of 408.47 g/mol. Its IUPAC name is (3R)-4,5-dimethyl-3-[(5R)-3,4,5-trimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate.

Molecular Properties

Compound Name(3R)-4,5-dimethyl-3-[(5R)-3,4,5-trimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
PubChem CID59932073
Molecular FormulaC17H28O9S-2
Molecular Weight408.47 g/mol
Exact Mass408.15
IUPAC Name(3R)-4,5-dimethyl-3-[(5R)-3,4,5-trimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
SMILESCC1COC(C(=O)[O-])[C@H](OC2OC(COS(=O)(=O)[O-])[C@H](C)C(C)C2C)C1C
InChIInChI=1S/C17H30O9S/c1-8-6-23-15(16(18)19)14(9(8)2)26-17-12(5)10(3)11(4)13(25-17)7-24-27(20,21)22/h8-15,17H,6-7H2,1-5H3,(H,18,19)(H,20,21,22)/p-2/t8?,9?,10?,11-,12?,13?,14-,15?,17?/m1/s1
InChIKeyANVCLQRJJXCVCD-HQQCSCMDSA-L
XLogP-0.10
TPSA134.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze (3R)-4,5-dimethyl-3-[(5R)-3,4,5-trimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(3S,6R)-3,4,5-trimethyl-6-propan-2-yloxyoxan-2-yl]methyl hydrogen sulfate
CID 158368042
(1S,4R,6S)-7-[(2S,4S,5R)-5-[(2R,5S)-6-carboxylato-5-[(2S,5S)-5-methoxy-3,4-dimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxy-3,4-dimethyloxan-2-yl]oxy-3,4-disulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-5,7-dimethyl-4-[(3R,6R)-6-methyl-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-oxabicyclo[4.1.0]heptane-2-carboxylate
CID 91454634
(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R,6R)-6-[(3S,4S,5R,6R)-2-carboxylato-4,5-dimethoxy-6-[(2R,3R,4S,5S,6R)-4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-3-[(2R,3R,4S,5R,6R)-3,4-dimethoxy-5-propan-2-yloxy-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,5-dimethoxyoxane-2-carboxylate
CID 59138408
6-[6-[2-carboxylato-4,5-dimethoxy-6-[4-methoxy-6-methyl-5-sulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-disulfonatooxy-2-(sulfonatooxymethyl)oxan-3-yl]oxy-4,5-dimethoxy-3-[3,4,5-trimethoxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
CID 20770269
sodium [(3S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate
CID 118855964
(4-hydroxy-6-methoxy-3,5-dimethyloxan-2-yl)methyl sulfate
CID 20705033
sodium [(2S,4R,5R,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methyl sulfate
CID 71317197
(3S,4R,6S)-2-ethyl-6-[(3S,4R)-2-ethyl-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 70820079
disodium;(3S,4S,6R)-6-[(2S,4R,5S)-3-acetamido-5-hydroxy-2-methoxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
CID 140602213
octasodium;[(2R,3R,4S,5R,6R)-3,5-disulfonatooxy-2-(sulfonatooxymethyl)-6-[(2R,3R,4S,5R,6R)-3,4,5-trisulfonatooxy-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxan-4-yl] sulfate
CID 173251098
1-[(3S,4R)-3-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4,5,6-trimethyloxan-2-yl]ethanone
CID 70990683
(2R,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-3-(sulfonatoamino)-6-(sulfonatooxymethyl)oxan-2-yl]oxy-4,6-dihydroxy-5-sulfonatooxyoxane-2-carboxylate
CID 139212265

Frequently Asked Questions

What is the IUPAC name of (3R)-4,5-dimethyl-3-[(5R)-3,4,5-trimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?
The IUPAC name of (3R)-4,5-dimethyl-3-[(5R)-3,4,5-trimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate (CID 59932073) is (3R)-4,5-dimethyl-3-[(5R)-3,4,5-trimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate.
What is the SMILES notation for (3R)-4,5-dimethyl-3-[(5R)-3,4,5-trimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?
The canonical SMILES for (3R)-4,5-dimethyl-3-[(5R)-3,4,5-trimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate is CC1COC(C(=O)[O-])[C@H](OC2OC(COS(=O)(=O)[O-])[C@H](C)C(C)C2C)C1C.
What is the InChIKey of (3R)-4,5-dimethyl-3-[(5R)-3,4,5-trimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?
The InChIKey is ANVCLQRJJXCVCD-HQQCSCMDSA-L. The full InChI is InChI=1S/C17H30O9S/c1-8-6-23-15(16(18)19)14(9(8)2)26-17-12(5)10(3)11(4)13(25-17)7-24-27(20,21)22/h8-15,17H,6-7H2,1-5H3,(H,18,19)(H,20,21,22)/p-2/t8?,9?,10?,11-,12?,13?,14-,15?,17?/m1/s1.
What are the key properties of (3R)-4,5-dimethyl-3-[(5R)-3,4,5-trimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate?
(3R)-4,5-dimethyl-3-[(5R)-3,4,5-trimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate has a molecular weight of 408.47 g/mol, XLogP of -0.10, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4,5-dimethyl-3-[(5R)-3,4,5-trimethyl-6-(sulfonatooxymethyl)oxan-2-yl]oxyoxane-2-carboxylate is sourced from PubChem (CID 59932073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).