(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol

C22H38O10 — CID 172813001

IUPAC(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCC(C)=CCC/C(C)=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C22H38O10/c1-11(2)6-5-7-12(3)8-9-29-21-19(28)20(16(25)14(10-23)31-21)32-22-18(27)17(26)15(24)13(4)30-22/h6,8,13-28H,5,7,9-10H2,1-4H3/b12-8-/t13-,14+,15-,16+,17+,18+,19+,20-,21+,22-/m0/s1
InChIKeySLALVIKCRMJJBY-XDKOXQFTSA-N
MW462.54 g/mol
LogP-0.65
Rot. Bonds9

About (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 172813001) has the molecular formula C22H38O10 and a molecular weight of 462.54 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID172813001
Molecular FormulaC22H38O10
Molecular Weight462.54 g/mol
Exact Mass462.25
IUPAC Name(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol
SMILESCC(C)=CCC/C(C)=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O
InChIInChI=1S/C22H38O10/c1-11(2)6-5-7-12(3)8-9-29-21-19(28)20(16(25)14(10-23)31-21)32-22-18(27)17(26)15(24)13(4)30-22/h6,8,13-28H,5,7,9-10H2,1-4H3/b12-8-/t13-,14+,15-,16+,17+,18+,19+,20-,21+,22-/m0/s1
InChIKeySLALVIKCRMJJBY-XDKOXQFTSA-N
XLogP-0.65
TPSA158.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 5-0.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

2-[3-hydroxy-2-(hydroxymethyl)-6-(12-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienoxy)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 162822895
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol
CID 18688995
2-[5-hydroxy-2-[12-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-3,7,11-trimethyldodeca-2,6-dienoxy]-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 162876394
[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30Z,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
CID 155802545
[(2R,3R,4R,5S,6S)-2-[(2S,3R,4R,5S,6S)-2-[(2Z,6E)-8-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-5-hydroxy-6-methyl-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2E,6Z)-8-hydroxy-2,6-dimethylocta-2,6-dienoate
CID 162952637
(6R,10R,14R,18R,22S,26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,26,30,34-tetraene-6,10,14,18,22-pentol
CID 124871371
[(2R,3R,4S,5S,6R)-4-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2Z,6Z,10Z,14Z,18Z,22Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenoxy]-hydroxyphosphoryl] hydrogen phosphate
CID 10510425
(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 101072516
(3S,4S,5S,6R)-2-[(2R,3R,4S,5S)-3,5-dihydroxy-2-methyl-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 122421215
6-(hydroxymethyl)-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxane-2,3,5-triol
CID 123671514
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
CID 91852827
2-[3,5-dihydroxy-2-(4-hydroxy-3,7-dimethylocta-2,6-dienoxy)-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73236275

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol (CID 172813001) is (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol is CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is SLALVIKCRMJJBY-XDKOXQFTSA-N. The full InChI is InChI=1S/C22H38O10/c1-11(2)6-5-7-12(3)8-9-29-21-19(28)20(16(25)14(10-23)31-21)32-22-18(27)17(26)15(24)13(4)30-22/h6,8,13-28H,5,7,9-10H2,1-4H3/b12-8-/t13-,14+,15-,16+,17+,18+,19+,20-,21+,22-/m0/s1.
What are the key properties of (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol?
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 462.54 g/mol, XLogP of -0.65, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 172813001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).