(4R,5S,6S)-4-[(2S)-2-(methoxymethoxy)hex-4-ynyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane

C18H32O4 — CID 134962886

IUPAC(4R,5S,6S)-4-[(2S)-2-(methoxymethoxy)hex-4-ynyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane
SMILESCC#CC[C@@H](C[C@H]1OC(C)(C)O[C@@H](C(C)C)[C@H]1C)OCOC
InChIInChI=1S/C18H32O4/c1-8-9-10-15(20-12-19-7)11-16-14(4)17(13(2)3)22-18(5,6)21-16/h13-17H,10-12H2,1-7H3/t14-,15-,16+,17-/m0/s1
InChIKeyKQOMUQZMSYOQBW-NXOAAHMSSA-N
MW312.45 g/mol
LogP3.59
Rot. Bonds7

About (4R,5S,6S)-4-[(2S)-2-(methoxymethoxy)hex-4-ynyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane

(4R,5S,6S)-4-[(2S)-2-(methoxymethoxy)hex-4-ynyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane (PubChem CID 134962886) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (4R,5S,6S)-4-[(2S)-2-(methoxymethoxy)hex-4-ynyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane.

Molecular Properties

Compound Name(4R,5S,6S)-4-[(2S)-2-(methoxymethoxy)hex-4-ynyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane
PubChem CID134962886
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(4R,5S,6S)-4-[(2S)-2-(methoxymethoxy)hex-4-ynyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane
SMILESCC#CC[C@@H](C[C@H]1OC(C)(C)O[C@@H](C(C)C)[C@H]1C)OCOC
InChIInChI=1S/C18H32O4/c1-8-9-10-15(20-12-19-7)11-16-14(4)17(13(2)3)22-18(5,6)21-16/h13-17H,10-12H2,1-7H3/t14-,15-,16+,17-/m0/s1
InChIKeyKQOMUQZMSYOQBW-NXOAAHMSSA-N
XLogP3.59
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,3,5,7,7-Hexaethoxy-2,4,6-trimethylheptane
CID 129810513
2-[(2S,4S,5R,6S)-4,5-dimethoxy-2,6-dimethylnon-7-ynoxy]oxane
CID 11266964
2-[(14S)-14-methylhexadec-8-ynoxy]oxane
CID 134840553
(2S,3S,4S,5S,6S)-6-[(2S,3S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethylheptane-1,3,5-triol
CID 134844663
(2R,3R,4S,5R,6S)-2,5-diethynyl-3,4-bis(methoxymethoxy)-6-(methoxymethoxymethyl)oxane
CID 134884997
(2S,5S,6R)-2-methyl-6-[(4R,5R,6S)-2,2,5,6-tetramethyl-1,3-dioxan-4-yl]heptane-1,5-diol
CID 134936294
2-[(14R)-14-methylhexadec-8-ynoxy]oxane
CID 134978260
(2S,3R,4S,6S)-6-(iodomethyl)-4-methoxy-2-[(2S)-1-(methoxymethoxy)propan-2-yl]-3-methyloxane
CID 135038231
dimethyl-[(3S)-3-[(2S,3R,6S)-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]but-1-ynyl]alumane
CID 138971086
3-[2-Methyl-1-(2-methylpropoxy)propyl]-2-(2-methylpropoxy)oxane
CID 222120
Klahuhynrkvucn-qqxkllmisa-
CID 21591667
2-[(2R,6R,10R)-6,10,14-trimethylpentadecan-2-yl]oxyoxane
CID 14805774

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-4-[(2S)-2-(methoxymethoxy)hex-4-ynyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane?
The IUPAC name of (4R,5S,6S)-4-[(2S)-2-(methoxymethoxy)hex-4-ynyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane (CID 134962886) is (4R,5S,6S)-4-[(2S)-2-(methoxymethoxy)hex-4-ynyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane.
What is the SMILES notation for (4R,5S,6S)-4-[(2S)-2-(methoxymethoxy)hex-4-ynyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane?
The canonical SMILES for (4R,5S,6S)-4-[(2S)-2-(methoxymethoxy)hex-4-ynyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane is CC#CC[C@@H](C[C@H]1OC(C)(C)O[C@@H](C(C)C)[C@H]1C)OCOC.
What is the InChIKey of (4R,5S,6S)-4-[(2S)-2-(methoxymethoxy)hex-4-ynyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane?
The InChIKey is KQOMUQZMSYOQBW-NXOAAHMSSA-N. The full InChI is InChI=1S/C18H32O4/c1-8-9-10-15(20-12-19-7)11-16-14(4)17(13(2)3)22-18(5,6)21-16/h13-17H,10-12H2,1-7H3/t14-,15-,16+,17-/m0/s1.
What are the key properties of (4R,5S,6S)-4-[(2S)-2-(methoxymethoxy)hex-4-ynyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane?
(4R,5S,6S)-4-[(2S)-2-(methoxymethoxy)hex-4-ynyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane has a molecular weight of 312.45 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-4-[(2S)-2-(methoxymethoxy)hex-4-ynyl]-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxane is sourced from PubChem (CID 134962886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).