(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

C16H30O5 — CID 139258194

IUPAC(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
SMILESCO[C@]1(C)OC[C@@H]([C@@H](O)/C=C(\C)C(C)(C)C)O[C@@]1(C)OC
InChIInChI=1S/C16H30O5/c1-11(14(2,3)4)9-12(17)13-10-20-15(5,18-7)16(6,19-8)21-13/h9,12-13,17H,10H2,1-8H3/b11-9+/t12-,13-,15+,16+/m0/s1
InChIKeyCIIZPCWEFOFFKC-OZVNORGBSA-N
MW302.41 g/mol
LogP2.48
Rot. Bonds4

About (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

(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 (PubChem CID 139258194) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139258194
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name(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
SMILESCO[C@]1(C)OC[C@@H]([C@@H](O)/C=C(\C)C(C)(C)C)O[C@@]1(C)OC
InChIInChI=1S/C16H30O5/c1-11(14(2,3)4)9-12(17)13-10-20-15(5,18-7)16(6,19-8)21-13/h9,12-13,17H,10H2,1-8H3/b11-9+/t12-,13-,15+,16+/m0/s1
InChIKeyCIIZPCWEFOFFKC-OZVNORGBSA-N
XLogP2.48
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.48
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-[(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
(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
(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,1R)-3-cyclopropyl-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]but-2-en-1-ol
CID 139258197

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@]1(C)OC[C@@H]([C@@H](O)/C=C(\C)C(C)(C)C)O[C@@]1(C)OC.
What is the InChIKey of (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?
The InChIKey is CIIZPCWEFOFFKC-OZVNORGBSA-N. The full InChI is InChI=1S/C16H30O5/c1-11(14(2,3)4)9-12(17)13-10-20-15(5,18-7)16(6,19-8)21-13/h9,12-13,17H,10H2,1-8H3/b11-9+/t12-,13-,15+,16+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 302.41 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139258194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).