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

C17H30O5 — CID 139258199

IUPAC(E,1R)-3-cyclopentyl-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)C2CCCC2)O[C@@]1(C)OC
InChIInChI=1S/C17H30O5/c1-12(13-8-6-7-9-13)10-14(18)15-11-21-16(2,19-4)17(3,20-5)22-15/h10,13-15,18H,6-9,11H2,1-5H3/b12-10+/t14-,15+,16-,17-/m1/s1
InChIKeyMZRRVLZJAFAHKI-ZHJAHJERSA-N
MW314.42 g/mol
LogP2.62
Rot. Bonds5

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

(E,1R)-3-cyclopentyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol (PubChem CID 139258199) has the molecular formula C17H30O5 and a molecular weight of 314.42 g/mol. Its IUPAC name is (E,1R)-3-cyclopentyl-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,1R)-3-cyclopentyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol
PubChem CID139258199
Molecular FormulaC17H30O5
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name(E,1R)-3-cyclopentyl-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)C2CCCC2)O[C@@]1(C)OC
InChIInChI=1S/C17H30O5/c1-12(13-8-6-7-9-13)10-14(18)15-11-21-16(2,19-4)17(3,20-5)22-15/h10,13-15,18H,6-9,11H2,1-5H3/b12-10+/t14-,15+,16-,17-/m1/s1
InChIKeyMZRRVLZJAFAHKI-ZHJAHJERSA-N
XLogP2.62
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(2Z)-2-[(6S)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethanol
CID 11107412
(E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol
CID 46849798
(E,1R)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-en-1-ol
CID 102191666
(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-en-1-ol
CID 102191667
(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
(2Z)-2-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylcyclohex-3-en-1-ylidene]ethanol
CID 135042599
(E,1S)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-en-1-ol
CID 139258186
(E,1S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-en-1-ol
CID 139258187
(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methyloct-2-en-1-ol
CID 139258188
(E,1S)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methyloct-2-en-1-ol
CID 139258189
(E,1S)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylhex-2-en-1-ol
CID 139258190
(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,6-dimethylhept-2-en-1-ol
CID 139258191

Frequently Asked Questions

What is the IUPAC name of (E,1R)-3-cyclopentyl-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,1R)-3-cyclopentyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol (CID 139258199) is (E,1R)-3-cyclopentyl-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,1R)-3-cyclopentyl-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,1R)-3-cyclopentyl-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)C2CCCC2)O[C@@]1(C)OC.
What is the InChIKey of (E,1R)-3-cyclopentyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol?
The InChIKey is MZRRVLZJAFAHKI-ZHJAHJERSA-N. The full InChI is InChI=1S/C17H30O5/c1-12(13-8-6-7-9-13)10-14(18)15-11-21-16(2,19-4)17(3,20-5)22-15/h10,13-15,18H,6-9,11H2,1-5H3/b12-10+/t14-,15+,16-,17-/m1/s1.
What are the key properties of (E,1R)-3-cyclopentyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol?
(E,1R)-3-cyclopentyl-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 314.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R)-3-cyclopentyl-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 139258199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).