(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

C22H40O11 — CID 56776227

IUPAC(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESC/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H40O11/c1-11(6-5-8-22(3,4)29)7-9-30-20-19(28)17(26)15(24)13(33-20)10-31-21-18(27)16(25)14(23)12(2)32-21/h6,12-21,23-29H,5,7-10H2,1-4H3/b11-6+/t12-,13+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1
InChIKeyVUGMGEQWBOCMAV-QLEKUEJFSA-N
MW480.55 g/mol
LogP-1.46
Rot. Bonds10

About (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (PubChem CID 56776227) has the molecular formula C22H40O11 and a molecular weight of 480.55 g/mol. Its IUPAC name is (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
PubChem CID56776227
Molecular FormulaC22H40O11
Molecular Weight480.55 g/mol
Exact Mass480.26
IUPAC Name(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILESC/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H40O11/c1-11(6-5-8-22(3,4)29)7-9-30-20-19(28)17(26)15(24)13(33-20)10-31-21-18(27)16(25)14(23)12(2)32-21/h6,12-21,23-29H,5,7-10H2,1-4H3/b11-6+/t12-,13+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1
InChIKeyVUGMGEQWBOCMAV-QLEKUEJFSA-N
XLogP-1.46
TPSA178.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500480.55
LogP ≤ 5-1.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol (CID 56776227) is (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is C/C(=C\CCC(C)(C)O)CCO[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
The InChIKey is VUGMGEQWBOCMAV-QLEKUEJFSA-N. The full InChI is InChI=1S/C22H40O11/c1-11(6-5-8-22(3,4)29)7-9-30-20-19(28)17(26)15(24)13(33-20)10-31-21-18(27)16(25)14(23)12(2)32-21/h6,12-21,23-29H,5,7-10H2,1-4H3/b11-6+/t12-,13+,14-,15+,16+,17-,18+,19+,20+,21+/m0/s1.
What are the key properties of (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol?
(2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol has a molecular weight of 480.55 g/mol, XLogP of -1.46, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6R)-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-3-enoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol is sourced from PubChem (CID 56776227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).