[(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate

C31H58O11 — CID 163106521

IUPAC[(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H58O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(33)41-29-26(37)24(35)25(36)27(38)30(29)42-31-28(39)23(34)21(32)20-40-31/h21,23-32,34-39H,2-20H2,1H3/t21-,23+,24+,25-,26?,27-,28-,29-,30-,31+/m1/s1
InChIKeyXBMWPUJNCJDGGT-GVXXGWFASA-N
MW606.79 g/mol
LogP2.22
Rot. Bonds21

About [(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate

[(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate (PubChem CID 163106521) has the molecular formula C31H58O11 and a molecular weight of 606.79 g/mol. Its IUPAC name is [(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate.

Molecular Properties

Compound Name[(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate
PubChem CID163106521
Molecular FormulaC31H58O11
Molecular Weight606.79 g/mol
Exact Mass606.40
IUPAC Name[(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C31H58O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(33)41-29-26(37)24(35)25(36)27(38)30(29)42-31-28(39)23(34)21(32)20-40-31/h21,23-32,34-39H,2-20H2,1H3/t21-,23+,24+,25-,26?,27-,28-,29-,30-,31+/m1/s1
InChIKeyXBMWPUJNCJDGGT-GVXXGWFASA-N
XLogP2.22
TPSA186.37 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.79
LogP ≤ 52.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate with MolForge

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Related Compounds

[2,3,4,5-tetrahydroxy-6-(3,4,5-trihydroxyoxan-2-yl)oxycyclohexyl] 16-methylheptadecanoate
CID 72977278
[(1R,2R,3S,4S,5R,6S)-2,3,4,5-tetrahydroxy-6-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl] icosanoate
CID 11377187
[3-[3-[4,5-dihydroxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl] icosanoate
CID 162881030
[(2S,3R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 101479757
[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] dodecanoate
CID 102152298
(2,3,4,5,6-pentahydroxycyclohexyl) dodecanoate
CID 164776701
[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 141182457
[(2R,3S,6R)-2-[(2S,4R,5R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6-tetrahydroxycyclohexyl] hexadecanoate
CID 59435884
(2S,3R,4S,5R)-2-heptoxyoxane-3,4,5-triol
CID 70514431
[(2S,3S,4R)-3-hexanoyloxy-4-hydroxyoxolan-2-yl]methyl hexanoate
CID 129219674
[(2S,3S,4S)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
CID 129219609
[(2R,3R,4R)-3,4-dihydroxyoxolan-2-yl]methyl hexanoate
CID 129219584

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate?
The IUPAC name of [(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate (CID 163106521) is [(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate.
What is the SMILES notation for [(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate?
The canonical SMILES for [(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1C(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate?
The InChIKey is XBMWPUJNCJDGGT-GVXXGWFASA-N. The full InChI is InChI=1S/C31H58O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(33)41-29-26(37)24(35)25(36)27(38)30(29)42-31-28(39)23(34)21(32)20-40-31/h21,23-32,34-39H,2-20H2,1H3/t21-,23+,24+,25-,26?,27-,28-,29-,30-,31+/m1/s1.
What are the key properties of [(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate?
[(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate has a molecular weight of 606.79 g/mol, XLogP of 2.22, 21 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R,5R,6R)-2,3,4,5-tetrahydroxy-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycyclohexyl] icosanoate is sourced from PubChem (CID 163106521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).