[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate

C26H40O10 — CID 51136390

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
SMILESCC(C)(O)C1CC=C(C(=O)OC[C@H]2O[C@@H](OC(=O)C3=CCC(C(C)(C)O)CC3)[C@H](O)[C@@H](O)[C@@H]2O)CC1
InChIInChI=1S/C26H40O10/c1-25(2,32)16-9-5-14(6-10-16)22(30)34-13-18-19(27)20(28)21(29)24(35-18)36-23(31)15-7-11-17(12-8-15)26(3,4)33/h5,7,16-21,24,27-29,32-33H,6,8-13H2,1-4H3/t16?,17?,18-,19-,20+,21-,24+/m1/s1
InChIKeyJOLLIDAUJSAZHE-NXLZJJLUSA-N
MW512.60 g/mol
LogP0.88
Rot. Bonds7

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate (PubChem CID 51136390) has the molecular formula C26H40O10 and a molecular weight of 512.60 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
PubChem CID51136390
Molecular FormulaC26H40O10
Molecular Weight512.60 g/mol
Exact Mass512.26
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
SMILESCC(C)(O)C1CC=C(C(=O)OC[C@H]2O[C@@H](OC(=O)C3=CCC(C(C)(C)O)CC3)[C@H](O)[C@@H](O)[C@@H]2O)CC1
InChIInChI=1S/C26H40O10/c1-25(2,32)16-9-5-14(6-10-16)22(30)34-13-18-19(27)20(28)21(29)24(35-18)36-23(31)15-7-11-17(12-8-15)26(3,4)33/h5,7,16-21,24,27-29,32-33H,6,8-13H2,1-4H3/t16?,17?,18-,19-,20+,21-,24+/m1/s1
InChIKeyJOLLIDAUJSAZHE-NXLZJJLUSA-N
XLogP0.88
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 50.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-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,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate (CID 51136390) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-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](OC(=O)C3=CCC(C(C)(C)O)CC3)[C@H](O)[C@@H](O)[C@@H]2O)CC1.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
The InChIKey is JOLLIDAUJSAZHE-NXLZJJLUSA-N. The full InChI is InChI=1S/C26H40O10/c1-25(2,32)16-9-5-14(6-10-16)22(30)34-13-18-19(27)20(28)21(29)24(35-18)36-23(31)15-7-11-17(12-8-15)26(3,4)33/h5,7,16-21,24,27-29,32-33H,6,8-13H2,1-4H3/t16?,17?,18-,19-,20+,21-,24+/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate has a molecular weight of 512.60 g/mol, XLogP of 0.88, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate is sourced from PubChem (CID 51136390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).