methyl (1S,2S,4S,5R,6S,7S)-5-hydroxy-5-[hydroxy(methoxy)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate

C18H26O13 — CID 23643646

IUPACmethyl (1S,2S,4S,5R,6S,7S)-5-hydroxy-5-[hydroxy(methoxy)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@@H]1O[C@@H]1[C@@]2(O)C(O)OC
InChIInChI=1S/C18H26O13/c1-26-14(23)5-4-28-15(31-16-11(22)10(21)9(20)6(3-19)29-16)8-7(5)12-13(30-12)18(8,25)17(24)27-2/h4,6-13,15-17,19-22,24-25H,3H2,1-2H3/t6-,7-,8-,9-,10+,11-,12+,13+,15+,16+,17?,18-/m1/s1
InChIKeyKIWIQSXGLPCSQR-UCEVTUFMSA-N
MW450.39 g/mol
LogP-4.07
Rot. Bonds6

About methyl (1S,2S,4S,5R,6S,7S)-5-hydroxy-5-[hydroxy(methoxy)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate

methyl (1S,2S,4S,5R,6S,7S)-5-hydroxy-5-[hydroxy(methoxy)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate (PubChem CID 23643646) has the molecular formula C18H26O13 and a molecular weight of 450.39 g/mol. Its IUPAC name is methyl (1S,2S,4S,5R,6S,7S)-5-hydroxy-5-[hydroxy(methoxy)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S,5R,6S,7S)-5-hydroxy-5-[hydroxy(methoxy)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate
PubChem CID23643646
Molecular FormulaC18H26O13
Molecular Weight450.39 g/mol
Exact Mass450.14
IUPAC Namemethyl (1S,2S,4S,5R,6S,7S)-5-hydroxy-5-[hydroxy(methoxy)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate
SMILESCOC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@@H]1O[C@@H]1[C@@]2(O)C(O)OC
InChIInChI=1S/C18H26O13/c1-26-14(23)5-4-28-15(31-16-11(22)10(21)9(20)6(3-19)29-16)8-7(5)12-13(30-12)18(8,25)17(24)27-2/h4,6-13,15-17,19-22,24-25H,3H2,1-2H3/t6-,7-,8-,9-,10+,11-,12+,13+,15+,16+,17?,18-/m1/s1
InChIKeyKIWIQSXGLPCSQR-UCEVTUFMSA-N
XLogP-4.07
TPSA197.13 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500450.39
LogP ≤ 5-4.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1S,2S,4S,5R,6S,7S)-5-hydroxy-5-[hydroxy(methoxy)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate with MolForge

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Related Compounds

methyl (2S,3'R,4S,5R)-3'-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-oxirane]-10-carboxylate
CID 42621117
methyl (1S,2S,4S,5S,6S,7R)-4'-[(S)-hydroxy-(4-hydroxyphenyl)methyl]-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate
CID 162993746
methyl 1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 163042960
methyl (1S,2S,4S,5R,6S,7S)-4'-(4-hydroxybenzoyl)-5'-oxo-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate
CID 162859817
methyl (1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 162368171
methyl (1S,4aS,7R,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 124900145
methyl (1R,4aR,7S,7aR)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 24721095
methyl (1R,4aR,6R,7S,7aR)-6,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 101123928
methyl (1S,4aS,5R,7S,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 163007873
methyl 7-(hydroxymethyl)-7-methoxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 162871830
methyl (1S,4aS,7S,7aS)-7-formyl-7-hydroxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 162963052
methyl (1S,2S,4S,5R,6S,7S)-4'-[(R)-hydroxy-(4-hydroxy-3-methoxyphenyl)methyl]-5'-oxo-7-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-5,2'-furan]-10-carboxylate
CID 162858800

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S,5R,6S,7S)-5-hydroxy-5-[hydroxy(methoxy)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate?
The IUPAC name of methyl (1S,2S,4S,5R,6S,7S)-5-hydroxy-5-[hydroxy(methoxy)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate (CID 23643646) is methyl (1S,2S,4S,5R,6S,7S)-5-hydroxy-5-[hydroxy(methoxy)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S,5R,6S,7S)-5-hydroxy-5-[hydroxy(methoxy)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate?
The canonical SMILES for methyl (1S,2S,4S,5R,6S,7S)-5-hydroxy-5-[hydroxy(methoxy)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate is COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@@H]1O[C@@H]1[C@@]2(O)C(O)OC.
What is the InChIKey of methyl (1S,2S,4S,5R,6S,7S)-5-hydroxy-5-[hydroxy(methoxy)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate?
The InChIKey is KIWIQSXGLPCSQR-UCEVTUFMSA-N. The full InChI is InChI=1S/C18H26O13/c1-26-14(23)5-4-28-15(31-16-11(22)10(21)9(20)6(3-19)29-16)8-7(5)12-13(30-12)18(8,25)17(24)27-2/h4,6-13,15-17,19-22,24-25H,3H2,1-2H3/t6-,7-,8-,9-,10+,11-,12+,13+,15+,16+,17?,18-/m1/s1.
What are the key properties of methyl (1S,2S,4S,5R,6S,7S)-5-hydroxy-5-[hydroxy(methoxy)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate?
methyl (1S,2S,4S,5R,6S,7S)-5-hydroxy-5-[hydroxy(methoxy)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate has a molecular weight of 450.39 g/mol, XLogP of -4.07, 6 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S,5R,6S,7S)-5-hydroxy-5-[hydroxy(methoxy)methyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,8-dioxatricyclo[4.4.0.02,4]dec-9-ene-10-carboxylate is sourced from PubChem (CID 23643646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).