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

C17H32O5 — CID 139258188

IUPAC(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methyloct-2-en-1-ol
SMILESCCCCC/C(C)=C/[C@@H](O)[C@@H]1CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C17H32O5/c1-7-8-9-10-13(2)11-14(18)15-12-21-16(3,19-5)17(4,20-6)22-15/h11,14-15,18H,7-10,12H2,1-6H3/b13-11+/t14-,15+,16-,17-/m1/s1
InChIKeyYGPJSBNLSSQCFP-OSRPIMSVSA-N
MW316.44 g/mol
LogP3.01
Rot. Bonds8

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

(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methyloct-2-en-1-ol (PubChem CID 139258188) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is (E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methyloct-2-en-1-ol.

Molecular Properties

Compound Name(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methyloct-2-en-1-ol
PubChem CID139258188
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methyloct-2-en-1-ol
SMILESCCCCC/C(C)=C/[C@@H](O)[C@@H]1CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C17H32O5/c1-7-8-9-10-13(2)11-14(18)15-12-21-16(3,19-5)17(4,20-6)22-15/h11,14-15,18H,7-10,12H2,1-6H3/b13-11+/t14-,15+,16-,17-/m1/s1
InChIKeyYGPJSBNLSSQCFP-OSRPIMSVSA-N
XLogP3.01
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
(3aR,4R,7S,7aS)-2,2,5-trimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxole-4,7-diol
CID 139125704
(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,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
(E,1S)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,6-dimethylhept-2-en-1-ol
CID 139258192
(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,4,4-trimethylpent-2-en-1-ol
CID 139258193
(E,1S)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,4,4-trimethylpent-2-en-1-ol
CID 139258194

Frequently Asked Questions

What is the IUPAC name of (E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methyloct-2-en-1-ol?
The IUPAC name of (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) is (E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methyloct-2-en-1-ol.
What is the SMILES notation for (E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methyloct-2-en-1-ol?
The canonical SMILES for (E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methyloct-2-en-1-ol is CCCCC/C(C)=C/[C@@H](O)[C@@H]1CO[C@@](C)(OC)[C@](C)(OC)O1.
What is the InChIKey of (E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methyloct-2-en-1-ol?
The InChIKey is YGPJSBNLSSQCFP-OSRPIMSVSA-N. The full InChI is InChI=1S/C17H32O5/c1-7-8-9-10-13(2)11-14(18)15-12-21-16(3,19-5)17(4,20-6)22-15/h11,14-15,18H,7-10,12H2,1-6H3/b13-11+/t14-,15+,16-,17-/m1/s1.
What are the key properties of (E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methyloct-2-en-1-ol?
(E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methyloct-2-en-1-ol has a molecular weight of 316.44 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methyloct-2-en-1-ol is sourced from PubChem (CID 139258188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).