[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate

C22H36O13 — CID 131752310

IUPAC[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
SMILESCC(C)(O)C1CC=C(C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1
InChIInChI=1S/C22H36O13/c1-21(2,31)11-5-3-10(4-6-11)19(30)32-8-13-14(25)16(27)17(28)20(33-13)35-22(9-24)18(29)15(26)12(7-23)34-22/h3,11-18,20,23-29,31H,4-9H2,1-2H3/t11?,12-,13-,14-,15-,16+,17-,18+,20-,22+/m1/s1
InChIKeyNRXDBALRMKOHET-QWENIEMVSA-N
MW508.52 g/mol
LogP-3.35
Rot. Bonds8

About [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate (PubChem CID 131752310) has the molecular formula C22H36O13 and a molecular weight of 508.52 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
PubChem CID131752310
Molecular FormulaC22H36O13
Molecular Weight508.52 g/mol
Exact Mass508.22
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
SMILESCC(C)(O)C1CC=C(C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1
InChIInChI=1S/C22H36O13/c1-21(2,31)11-5-3-10(4-6-11)19(30)32-8-13-14(25)16(27)17(28)20(33-13)35-22(9-24)18(29)15(26)12(7-23)34-22/h3,11-18,20,23-29,31H,4-9H2,1-2H3/t11?,12-,13-,14-,15-,16+,17-,18+,20-,22+/m1/s1
InChIKeyNRXDBALRMKOHET-QWENIEMVSA-N
XLogP-3.35
TPSA215.83 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500508.52
LogP ≤ 5-3.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Analyze [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate (CID 131752310) is [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate is CC(C)(O)C1CC=C(C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
The InChIKey is NRXDBALRMKOHET-QWENIEMVSA-N. The full InChI is InChI=1S/C22H36O13/c1-21(2,31)11-5-3-10(4-6-11)19(30)32-8-13-14(25)16(27)17(28)20(33-13)35-22(9-24)18(29)15(26)12(7-23)34-22/h3,11-18,20,23-29,31H,4-9H2,1-2H3/t11?,12-,13-,14-,15-,16+,17-,18+,20-,22+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate has a molecular weight of 508.52 g/mol, XLogP of -3.35, 8 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate is sourced from PubChem (CID 131752310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).