(E,1S)-3-cyclopropyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol

C15H26O5 — CID 139258198

IUPAC(E,1S)-3-cyclopropyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol
SMILESCO[C@]1(C)OC[C@@H]([C@@H](O)/C=C(\C)C2CC2)O[C@@]1(C)OC
InChIInChI=1S/C15H26O5/c1-10(11-6-7-11)8-12(16)13-9-19-14(2,17-4)15(3,18-5)20-13/h8,11-13,16H,6-7,9H2,1-5H3/b10-8+/t12-,13-,14+,15+/m0/s1
InChIKeyHRJXXFQGZKUUBT-JZWMMZSXSA-N
MW286.37 g/mol
LogP1.84
Rot. Bonds5

About (E,1S)-3-cyclopropyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol

(E,1S)-3-cyclopropyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol (PubChem CID 139258198) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is (E,1S)-3-cyclopropyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol.

Molecular Properties

Compound Name(E,1S)-3-cyclopropyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol
PubChem CID139258198
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name(E,1S)-3-cyclopropyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol
SMILESCO[C@]1(C)OC[C@@H]([C@@H](O)/C=C(\C)C2CC2)O[C@@]1(C)OC
InChIInChI=1S/C15H26O5/c1-10(11-6-7-11)8-12(16)13-9-19-14(2,17-4)15(3,18-5)20-13/h8,11-13,16H,6-7,9H2,1-5H3/b10-8+/t12-,13-,14+,15+/m0/s1
InChIKeyHRJXXFQGZKUUBT-JZWMMZSXSA-N
XLogP1.84
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylhex-2-en-1-ol
CID 102191668
(1R)-1-[(2R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol
CID 135037817
(1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol
CID 11322167
(R)-diethoxyphosphoryl-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol
CID 102046630
(2S,3R)-3-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-hydroxy-2-methyl-1-phenylpropan-1-one
CID 11515589
1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethanone
CID 11287407
[(2R,3S)-2,3-diacetyloxy-3-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]propyl] acetate
CID 101414894
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-bis(ethylsulfanyl)prop-2-en-1-ol
CID 59026932
(2S,3S,5S)-5-(bromomethyl)-2,3-dimethoxy-2,3-dimethyl-1,4-dioxane
CID 101122186
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
CID 129075073
[(E)-1-methoxyprop-1-en-2-yl]cyclopropane
CID 3032918
1-(2,2-dimethyl-1,3-dioxolan-4-yl)-1-methoxy-3-methylbutan-2-ol
CID 123800024

Frequently Asked Questions

What is the IUPAC name of (E,1S)-3-cyclopropyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol?
The IUPAC name of (E,1S)-3-cyclopropyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol (CID 139258198) is (E,1S)-3-cyclopropyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol.
What is the SMILES notation for (E,1S)-3-cyclopropyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol?
The canonical SMILES for (E,1S)-3-cyclopropyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol is CO[C@]1(C)OC[C@@H]([C@@H](O)/C=C(\C)C2CC2)O[C@@]1(C)OC.
What is the InChIKey of (E,1S)-3-cyclopropyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol?
The InChIKey is HRJXXFQGZKUUBT-JZWMMZSXSA-N. The full InChI is InChI=1S/C15H26O5/c1-10(11-6-7-11)8-12(16)13-9-19-14(2,17-4)15(3,18-5)20-13/h8,11-13,16H,6-7,9H2,1-5H3/b10-8+/t12-,13-,14+,15+/m0/s1.
What are the key properties of (E,1S)-3-cyclopropyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol?
(E,1S)-3-cyclopropyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol has a molecular weight of 286.37 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-3-cyclopropyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol is sourced from PubChem (CID 139258198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).