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

C17H32O5 — CID 139258192

IUPAC(E,1S)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,6-dimethylhept-2-en-1-ol
SMILESCO[C@]1(C)OC[C@@H]([C@@H](O)/C=C(\C)CCC(C)C)O[C@@]1(C)OC
InChIInChI=1S/C17H32O5/c1-12(2)8-9-13(3)10-14(18)15-11-21-16(4,19-6)17(5,20-7)22-15/h10,12,14-15,18H,8-9,11H2,1-7H3/b13-10+/t14-,15-,16+,17+/m0/s1
InChIKeyINVLMUGKTRQHLQ-DTTMMAFBSA-N
MW316.44 g/mol
LogP2.87
Rot. Bonds7

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

(E,1S)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,6-dimethylhept-2-en-1-ol (PubChem CID 139258192) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is (E,1S)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,6-dimethylhept-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]-3,6-dimethylhept-2-en-1-ol
PubChem CID139258192
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(E,1S)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,6-dimethylhept-2-en-1-ol
SMILESCO[C@]1(C)OC[C@@H]([C@@H](O)/C=C(\C)CCC(C)C)O[C@@]1(C)OC
InChIInChI=1S/C17H32O5/c1-12(2)8-9-13(3)10-14(18)15-11-21-16(4,19-6)17(5,20-7)22-15/h10,12,14-15,18H,8-9,11H2,1-7H3/b13-10+/t14-,15-,16+,17+/m0/s1
InChIKeyINVLMUGKTRQHLQ-DTTMMAFBSA-N
XLogP2.87
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.87
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

(5E,10E)-2,6,10-trimethyl-13-(2-methyl-1,3-dioxolan-2-yl)trideca-5,10-dien-4-ol
CID 49797963
(E,4R,5R)-2,4-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)hex-2-ene-1,5-diol
CID 46849798
(Z,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-ol
CID 101696243
(Z,3S,4S)-3-(methoxymethoxy)-2,6-dimethyloct-5-en-4-ol
CID 101696244
(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,3S,4S)-3-(methoxymethoxy)-2,6-dimethyldec-5-en-4-ol
CID 134892497
(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

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]-3,6-dimethylhept-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]-3,6-dimethylhept-2-en-1-ol (CID 139258192) is (E,1S)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,6-dimethylhept-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]-3,6-dimethylhept-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]-3,6-dimethylhept-2-en-1-ol is CO[C@]1(C)OC[C@@H]([C@@H](O)/C=C(\C)CCC(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]-3,6-dimethylhept-2-en-1-ol?
The InChIKey is INVLMUGKTRQHLQ-DTTMMAFBSA-N. The full InChI is InChI=1S/C17H32O5/c1-12(2)8-9-13(3)10-14(18)15-11-21-16(4,19-6)17(5,20-7)22-15/h10,12,14-15,18H,8-9,11H2,1-7H3/b13-10+/t14-,15-,16+,17+/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]-3,6-dimethylhept-2-en-1-ol?
(E,1S)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3,6-dimethylhept-2-en-1-ol has a molecular weight of 316.44 g/mol, XLogP of 2.87, 7 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]-3,6-dimethylhept-2-en-1-ol is sourced from PubChem (CID 139258192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).