(E)-6-[(2S,4S,6S)-3,3-dimethyl-6-(2-oxobutyl)-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]hex-4-en-3-one

C25H42O8 — CID 71663611

IUPAC(E)-6-[(2S,4S,6S)-3,3-dimethyl-6-(2-oxobutyl)-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]hex-4-en-3-one
SMILESCCC(=O)/C=C/C[C@@H]1O[C@H](CC(=O)CC)C[C@H](O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2OC)C1(C)C
InChIInChI=1S/C25H42O8/c1-8-16(26)11-10-12-20-25(3,4)21(14-18(32-20)13-17(27)9-2)33-24-23(30-7)22(29-6)19(28-5)15-31-24/h10-11,18-24H,8-9,12-15H2,1-7H3/b11-10+/t18-,19-,20+,21+,22+,23-,24+/m1/s1
InChIKeyMSIQFGQIJDECFA-MGSYHANJSA-N
MW470.60 g/mol
LogP3.25
Rot. Bonds12

About (E)-6-[(2S,4S,6S)-3,3-dimethyl-6-(2-oxobutyl)-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]hex-4-en-3-one

(E)-6-[(2S,4S,6S)-3,3-dimethyl-6-(2-oxobutyl)-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]hex-4-en-3-one (PubChem CID 71663611) has the molecular formula C25H42O8 and a molecular weight of 470.60 g/mol. Its IUPAC name is (E)-6-[(2S,4S,6S)-3,3-dimethyl-6-(2-oxobutyl)-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]hex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-[(2S,4S,6S)-3,3-dimethyl-6-(2-oxobutyl)-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]hex-4-en-3-one
PubChem CID71663611
Molecular FormulaC25H42O8
Molecular Weight470.60 g/mol
Exact Mass470.29
IUPAC Name(E)-6-[(2S,4S,6S)-3,3-dimethyl-6-(2-oxobutyl)-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]hex-4-en-3-one
SMILESCCC(=O)/C=C/C[C@@H]1O[C@H](CC(=O)CC)C[C@H](O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2OC)C1(C)C
InChIInChI=1S/C25H42O8/c1-8-16(26)11-10-12-20-25(3,4)21(14-18(32-20)13-17(27)9-2)33-24-23(30-7)22(29-6)19(28-5)15-31-24/h10-11,18-24H,8-9,12-15H2,1-7H3/b11-10+/t18-,19-,20+,21+,22+,23-,24+/m1/s1
InChIKeyMSIQFGQIJDECFA-MGSYHANJSA-N
XLogP3.25
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-6-[(2S,4S,6S)-3,3-dimethyl-6-(2-oxobutyl)-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]hex-4-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-6-[(2S,4S,6S)-3,3-dimethyl-6-(2-oxobutyl)-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]hex-4-en-3-one?
The IUPAC name of (E)-6-[(2S,4S,6S)-3,3-dimethyl-6-(2-oxobutyl)-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]hex-4-en-3-one (CID 71663611) is (E)-6-[(2S,4S,6S)-3,3-dimethyl-6-(2-oxobutyl)-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]hex-4-en-3-one.
What is the SMILES notation for (E)-6-[(2S,4S,6S)-3,3-dimethyl-6-(2-oxobutyl)-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]hex-4-en-3-one?
The canonical SMILES for (E)-6-[(2S,4S,6S)-3,3-dimethyl-6-(2-oxobutyl)-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]hex-4-en-3-one is CCC(=O)/C=C/C[C@@H]1O[C@H](CC(=O)CC)C[C@H](O[C@@H]2OC[C@@H](OC)[C@H](OC)[C@H]2OC)C1(C)C.
What is the InChIKey of (E)-6-[(2S,4S,6S)-3,3-dimethyl-6-(2-oxobutyl)-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]hex-4-en-3-one?
The InChIKey is MSIQFGQIJDECFA-MGSYHANJSA-N. The full InChI is InChI=1S/C25H42O8/c1-8-16(26)11-10-12-20-25(3,4)21(14-18(32-20)13-17(27)9-2)33-24-23(30-7)22(29-6)19(28-5)15-31-24/h10-11,18-24H,8-9,12-15H2,1-7H3/b11-10+/t18-,19-,20+,21+,22+,23-,24+/m1/s1.
What are the key properties of (E)-6-[(2S,4S,6S)-3,3-dimethyl-6-(2-oxobutyl)-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]hex-4-en-3-one?
(E)-6-[(2S,4S,6S)-3,3-dimethyl-6-(2-oxobutyl)-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]hex-4-en-3-one has a molecular weight of 470.60 g/mol, XLogP of 3.25, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[(2S,4S,6S)-3,3-dimethyl-6-(2-oxobutyl)-4-[(2S,3R,4S,5R)-3,4,5-trimethoxyoxan-2-yl]oxyoxan-2-yl]hex-4-en-3-one is sourced from PubChem (CID 71663611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).