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

C18H34O5 — CID 139258187

IUPAC(E,1S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-en-1-ol
SMILESCCCCCC/C(C)=C/[C@H](O)[C@H]1CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C18H34O5/c1-7-8-9-10-11-14(2)12-15(19)16-13-22-17(3,20-5)18(4,21-6)23-16/h12,15-16,19H,7-11,13H2,1-6H3/b14-12+/t15-,16+,17+,18+/m0/s1
InChIKeyXZOWRQHTITXZGT-IXPFFJPWSA-N
MW330.47 g/mol
LogP3.40
Rot. Bonds9

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

(E,1S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-en-1-ol (PubChem CID 139258187) has the molecular formula C18H34O5 and a molecular weight of 330.47 g/mol. Its IUPAC name is (E,1S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-en-1-ol.

Molecular Properties

Compound Name(E,1S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-en-1-ol
PubChem CID139258187
Molecular FormulaC18H34O5
Molecular Weight330.47 g/mol
Exact Mass330.24
IUPAC Name(E,1S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-en-1-ol
SMILESCCCCCC/C(C)=C/[C@H](O)[C@H]1CO[C@@](C)(OC)[C@](C)(OC)O1
InChIInChI=1S/C18H34O5/c1-7-8-9-10-11-14(2)12-15(19)16-13-22-17(3,20-5)18(4,21-6)23-16/h12,15-16,19H,7-11,13H2,1-6H3/b14-12+/t15-,16+,17+,18+/m0/s1
InChIKeyXZOWRQHTITXZGT-IXPFFJPWSA-N
XLogP3.40
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.40
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

(2R,3S,4S,5S)-2-[(3E,5S)-5-hydroxy-4,8-dimethylnona-3,7-dienyl]oxane-3,4,5-triol
CID 163104804
(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,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,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,1S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-en-1-ol?
The IUPAC name of (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) is (E,1S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-en-1-ol.
What is the SMILES notation for (E,1S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-en-1-ol?
The canonical SMILES for (E,1S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-en-1-ol is CCCCCC/C(C)=C/[C@H](O)[C@H]1CO[C@@](C)(OC)[C@](C)(OC)O1.
What is the InChIKey of (E,1S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-en-1-ol?
The InChIKey is XZOWRQHTITXZGT-IXPFFJPWSA-N. The full InChI is InChI=1S/C18H34O5/c1-7-8-9-10-11-14(2)12-15(19)16-13-22-17(3,20-5)18(4,21-6)23-16/h12,15-16,19H,7-11,13H2,1-6H3/b14-12+/t15-,16+,17+,18+/m0/s1.
What are the key properties of (E,1S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-en-1-ol?
(E,1S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-en-1-ol has a molecular weight of 330.47 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1S)-1-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]-3-methylnon-2-en-1-ol is sourced from PubChem (CID 139258187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).