[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate

C26H40O10 — CID 101488418

IUPAC[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
SMILESC=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1O[C@H](COC(=O)C2=CC[C@H](C(C)(C)O)CC2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H40O10/c1-6-26(5,33)13-7-8-15(2)22(30)36-24-21(29)20(28)19(27)18(35-24)14-34-23(31)16-9-11-17(12-10-16)25(3,4)32/h6,8-9,17-21,24,27-29,32-33H,1,7,10-14H2,2-5H3/b15-8+/t17-,18+,19+,20-,21+,24-,26?/m0/s1
InChIKeyKVTIZLAHBNDPGT-YAIJNECLSA-N
MW512.60 g/mol
LogP1.04
Rot. Bonds10

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate (PubChem CID 101488418) 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-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
PubChem CID101488418
Molecular FormulaC26H40O10
Molecular Weight512.60 g/mol
Exact Mass512.26
IUPAC Name[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
SMILESC=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1O[C@H](COC(=O)C2=CC[C@H](C(C)(C)O)CC2)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H40O10/c1-6-26(5,33)13-7-8-15(2)22(30)36-24-21(29)20(28)19(27)18(35-24)14-34-23(31)16-9-11-17(12-10-16)25(3,4)32/h6,8-9,17-21,24,27-29,32-33H,1,7,10-14H2,2-5H3/b15-8+/t17-,18+,19+,20-,21+,24-,26?/m0/s1
InChIKeyKVTIZLAHBNDPGT-YAIJNECLSA-N
XLogP1.04
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 51.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate with MolForge

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Related Compounds

3,5-dihydroxy-4-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(4S)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl]oxybenzoic acid
CID 51693792
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
CID 102415725
[(2R,3S,4S,5R,6S)-6-[(2,5-dihydroxy-2-methyl-4-oxo-3H-chromen-7-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
CID 10506563
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[2-hydroxy-4-(3,5,7-trihydroxy-4-oxochromen-2-yl)phenoxy]oxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
CID 102417842
[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate
CID 72992759
(4,5-dihydroxy-2,6-dimethyloxan-3-yl) (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
CID 58668137
methyl 4-(2-hydroxy-6-methylhept-5-en-2-yl)cyclohexene-1-carboxylate
CID 14539943
(3S)-3-hydroxy-3-methyl-5-oxo-5-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-[(3R,6E)-8-methoxy-3,7-dimethyl-8-oxoocta-1,6-dien-3-yl]oxyoxan-2-yl]methoxy]pentanoic acid
CID 124906198
[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl] 4-prop-1-en-2-ylcyclohexene-1-carboxylate
CID 162867015
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 42603665
(2R,3R,4S,5S,6R)-2-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 125416399
(3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 162996753

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate (CID 101488418) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate.
What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate is C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1O[C@H](COC(=O)C2=CC[C@H](C(C)(C)O)CC2)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
The InChIKey is KVTIZLAHBNDPGT-YAIJNECLSA-N. The full InChI is InChI=1S/C26H40O10/c1-6-26(5,33)13-7-8-15(2)22(30)36-24-21(29)20(28)19(27)18(35-24)14-34-23(31)16-9-11-17(12-10-16)25(3,4)32/h6,8-9,17-21,24,27-29,32-33H,1,7,10-14H2,2-5H3/b15-8+/t17-,18+,19+,20-,21+,24-,26?/m0/s1.
What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate?
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate has a molecular weight of 512.60 g/mol, XLogP of 1.04, 10 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-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxyoxan-2-yl]methyl (4R)-4-(2-hydroxypropan-2-yl)cyclohexene-1-carboxylate is sourced from PubChem (CID 101488418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).