2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane

C18H32O4 — CID 11266964

IUPAC2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane
SMILESCC#C[C@H](C)[C@@H](OC)[C@H](C[C@H](C)COC1CCCCO1)OC
InChIInChI=1S/C18H32O4/c1-6-9-15(3)18(20-5)16(19-4)12-14(2)13-22-17-10-7-8-11-21-17/h14-18H,7-8,10-13H2,1-5H3/t14-,15-,16-,17?,18+/m0/s1
InChIKeyCDVUTSODMXZPBE-NHOPAOFGSA-N
MW312.45 g/mol
LogP3.25
Rot. Bonds9

About 2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane

2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane (PubChem CID 11266964) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is 2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane.

Molecular Properties

Compound Name2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane
PubChem CID11266964
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane
SMILESCC#C[C@H](C)[C@@H](OC)[C@H](C[C@H](C)COC1CCCCO1)OC
InChIInChI=1S/C18H32O4/c1-6-9-15(3)18(20-5)16(19-4)12-14(2)13-22-17-10-7-8-11-21-17/h14-18H,7-8,10-13H2,1-5H3/t14-,15-,16-,17?,18+/m0/s1
InChIKeyCDVUTSODMXZPBE-NHOPAOFGSA-N
XLogP3.25
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,6R)-2-dodecyl-3-(methoxymethoxy)-6-[(1R)-1-(methoxymethoxy)but-3-ynyl]oxane
CID 24808907
(2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane
CID 134884997
(2R,3R,4R,5R,6S)-2-ethynyl-5-[4-[(2S,3S,4R,6S)-6-ethynyl-4-(methoxymethoxy)-2-(methoxymethoxymethyl)oxan-3-yl]buta-1,3-diynyl]-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane
CID 134885112
(4R,5S,6S)-4-[(2S)-2-(methoxymethoxy)hex-4-ynyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane
CID 134962886
(1R,6R,8S,9R,14R,16S,17S,18R,19S,20R)-17,18,19,20-tetrakis(methoxymethoxy)-8,16-bis(methoxymethoxymethyl)-7,15-dioxatricyclo[12.2.2.26,9]icosa-2,4,10,12-tetrayne
CID 134977091
[(2R,3S,5S,6S)-6-acetyloxy-2-[(2S)-but-3-yn-2-yl]-5-methyloxan-3-yl] acetate
CID 135037241
2-Methoxy-6-propan-2-yl-1,7,10-trioxaspiro[4.5]decane
CID 162407893
(2R,3R,4S,5R,6R)-2-(cyclohexylmethoxy)-3,4,5-trimethoxy-6-(methoxymethyl)tetrahydro-2H-pyran
CID 163409529
Klahuhynrkvucn-qqxkllmisa-
CID 21591667
2-Ethyl-5-(6-ethyl-3,4,5-trimethyloxan-2-yl)oxy-6-methoxy-3,4-dimethyloxane
CID 20708700
2-Ethyl-6-(2-ethyl-5-methoxy-4-methyloxolan-3-yl)oxy-3,4,5-trimethyloxane
CID 20740672
2-Ethyl-3,6-dimethoxy-4,5-dimethyloxane
CID 22974899

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane?
The IUPAC name of 2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane (CID 11266964) is 2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane.
What is the SMILES notation for 2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane?
The canonical SMILES for 2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane is CC#C[C@H](C)[C@@H](OC)[C@H](C[C@H](C)COC1CCCCO1)OC.
What is the InChIKey of 2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane?
The InChIKey is CDVUTSODMXZPBE-NHOPAOFGSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-9-15(3)18(20-5)16(19-4)12-14(2)13-22-17-10-7-8-11-21-17/h14-18H,7-8,10-13H2,1-5H3/t14-,15-,16-,17?,18+/m0/s1.
What are the key properties of 2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane?
2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane has a molecular weight of 312.45 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane is sourced from PubChem (CID 11266964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).