(2S,4S,5S)-6-ethyl-4-[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl]oxy-2,5-dimethyloxan-3-ol

C20H36O6 — CID 59046317

IUPAC(2S,4S,5S)-6-ethyl-4-[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl]oxy-2,5-dimethyloxan-3-ol
SMILESC=CCO[C@@H]1C(O)[C@H](O[C@@H]2C(O)[C@H](C)OC(CC)[C@@H]2C)OC(CC)[C@@H]1C
InChIInChI=1S/C20H36O6/c1-7-10-23-18-11(4)15(9-3)25-20(17(18)22)26-19-12(5)14(8-2)24-13(6)16(19)21/h7,11-22H,1,8-10H2,2-6H3/t11-,12-,13-,14?,15?,16?,17?,18-,19-,20-/m0/s1
InChIKeyPYXIDQDZTQCPFA-KJICFNTMSA-N
MW372.50 g/mol
LogP2.27
Rot. Bonds7

About (2S,4S,5S)-6-ethyl-4-[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl]oxy-2,5-dimethyloxan-3-ol

(2S,4S,5S)-6-ethyl-4-[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl]oxy-2,5-dimethyloxan-3-ol (PubChem CID 59046317) has the molecular formula C20H36O6 and a molecular weight of 372.50 g/mol. Its IUPAC name is (2S,4S,5S)-6-ethyl-4-[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl]oxy-2,5-dimethyloxan-3-ol.

Molecular Properties

Compound Name(2S,4S,5S)-6-ethyl-4-[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl]oxy-2,5-dimethyloxan-3-ol
PubChem CID59046317
Molecular FormulaC20H36O6
Molecular Weight372.50 g/mol
Exact Mass372.25
IUPAC Name(2S,4S,5S)-6-ethyl-4-[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl]oxy-2,5-dimethyloxan-3-ol
SMILESC=CCO[C@@H]1C(O)[C@H](O[C@@H]2C(O)[C@H](C)OC(CC)[C@@H]2C)OC(CC)[C@@H]1C
InChIInChI=1S/C20H36O6/c1-7-10-23-18-11(4)15(9-3)25-20(17(18)22)26-19-12(5)14(8-2)24-13(6)16(19)21/h7,11-22H,1,8-10H2,2-6H3/t11-,12-,13-,14?,15?,16?,17?,18-,19-,20-/m0/s1
InChIKeyPYXIDQDZTQCPFA-KJICFNTMSA-N
XLogP2.27
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.50
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4S,5S)-6-ethyl-4-[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl]oxy-2,5-dimethyloxan-3-ol with MolForge

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Related Compounds

[(2R,4S,5R)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 159461994
actinium;[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl] 2,2,2-trichloroethanimidate
CID 59046303
(3S,4R)-4-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methyloxane-3,5-diol
CID 59101140
(2R,3R,4R,5S,6S)-2-methoxy-6-methyl-4-prop-2-enoxyoxane-3,5-diol
CID 14824471
(2R,3R,4S,5R,6S)-2-methyl-4,5,6-tris(prop-2-enoxy)oxan-3-ol
CID 70631256
(2S,4R,5R)-6-ethyl-2-[(3S,6R)-2-ethyl-6-[(3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-6-[(3R,4R,6S)-6-[(3S,6R)-2-ethyl-6-[(2S,3S,6R)-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4-hydroxy-5-methyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-hydroxy-4-methyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-5-[(2S,4S,5R)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-4-methyloxan-3-ol
CID 59044690
(2R,4S,5S)-6-ethyl-2-[(3R,4S,6R)-2-ethyl-6-[(3R,4S,6R)-2-ethyl-6-[(2R,4S,5S)-6-ethyl-2-[(2S,4S,5S)-6-ethyl-2-methoxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-3,5-dimethyloxan-4-yl]oxy-3,5-dimethyloxan-4-yl]oxy-4,5-dimethyloxan-3-ol
CID 163470455
(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(2R,4S,5S)-6-ethyl-2-[(3R,4S,6R)-2-ethyl-6-[(3R,4S,6S)-2-ethyl-6-methoxy-3,5-dimethyloxan-4-yl]oxy-3,5-dimethyloxan-4-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 163909769
(3S,4S,6S)-6-[(3S,6R)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-2,4,5-trimethyloxan-3-ol
CID 91414509
(2R,3S,6R)-2-ethyl-6-[(2R,3S,6R)-2-ethyl-6-[(3R,4R,6S)-2-ethyl-4,5,6-trimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-yl]oxy-4,5-dimethyloxan-3-ol
CID 59044769
(3R,4S,6R)-2-ethyl-4-[(2R,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxy-6-[(4S,5S)-6-ethyl-2,4,5-trimethyloxan-3-yl]oxy-3,5-dimethyloxane
CID 158555305
(2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-4-hydroxy-6-(hydroxymethyl)-5-methoxy-2-prop-2-enoxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
CID 101154089

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-6-ethyl-4-[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl]oxy-2,5-dimethyloxan-3-ol?
The IUPAC name of (2S,4S,5S)-6-ethyl-4-[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl]oxy-2,5-dimethyloxan-3-ol (CID 59046317) is (2S,4S,5S)-6-ethyl-4-[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl]oxy-2,5-dimethyloxan-3-ol.
What is the SMILES notation for (2S,4S,5S)-6-ethyl-4-[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl]oxy-2,5-dimethyloxan-3-ol?
The canonical SMILES for (2S,4S,5S)-6-ethyl-4-[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl]oxy-2,5-dimethyloxan-3-ol is C=CCO[C@@H]1C(O)[C@H](O[C@@H]2C(O)[C@H](C)OC(CC)[C@@H]2C)OC(CC)[C@@H]1C.
What is the InChIKey of (2S,4S,5S)-6-ethyl-4-[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl]oxy-2,5-dimethyloxan-3-ol?
The InChIKey is PYXIDQDZTQCPFA-KJICFNTMSA-N. The full InChI is InChI=1S/C20H36O6/c1-7-10-23-18-11(4)15(9-3)25-20(17(18)22)26-19-12(5)14(8-2)24-13(6)16(19)21/h7,11-22H,1,8-10H2,2-6H3/t11-,12-,13-,14?,15?,16?,17?,18-,19-,20-/m0/s1.
What are the key properties of (2S,4S,5S)-6-ethyl-4-[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl]oxy-2,5-dimethyloxan-3-ol?
(2S,4S,5S)-6-ethyl-4-[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl]oxy-2,5-dimethyloxan-3-ol has a molecular weight of 372.50 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S)-6-ethyl-4-[(2S,4S,5S)-6-ethyl-3-hydroxy-5-methyl-4-prop-2-enoxyoxan-2-yl]oxy-2,5-dimethyloxan-3-ol is sourced from PubChem (CID 59046317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).