[(3R,4S,6R)-5-acetyloxy-2,3-dimethyl-6-(4-prop-2-ynoxybutoxy)oxan-4-yl] acetate

C18H28O7 — CID 158801217

IUPAC[(3R,4S,6R)-5-acetyloxy-2,3-dimethyl-6-(4-prop-2-ynoxybutoxy)oxan-4-yl] acetate
SMILESC#CCOCCCCO[C@@H]1OC(C)[C@@H](C)[C@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H28O7/c1-6-9-21-10-7-8-11-22-18-17(25-15(5)20)16(24-14(4)19)12(2)13(3)23-18/h1,12-13,16-18H,7-11H2,2-5H3/t12-,13?,16+,17?,18-/m1/s1
InChIKeyITMYDGRLZIZUJO-IOQQDRQTSA-N
MW356.42 g/mol
LogP1.68
Rot. Bonds9

About [(3R,4S,6R)-5-acetyloxy-2,3-dimethyl-6-(4-prop-2-ynoxybutoxy)oxan-4-yl] acetate

[(3R,4S,6R)-5-acetyloxy-2,3-dimethyl-6-(4-prop-2-ynoxybutoxy)oxan-4-yl] acetate (PubChem CID 158801217) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is [(3R,4S,6R)-5-acetyloxy-2,3-dimethyl-6-(4-prop-2-ynoxybutoxy)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,6R)-5-acetyloxy-2,3-dimethyl-6-(4-prop-2-ynoxybutoxy)oxan-4-yl] acetate
PubChem CID158801217
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name[(3R,4S,6R)-5-acetyloxy-2,3-dimethyl-6-(4-prop-2-ynoxybutoxy)oxan-4-yl] acetate
SMILESC#CCOCCCCO[C@@H]1OC(C)[C@@H](C)[C@H](OC(C)=O)C1OC(C)=O
InChIInChI=1S/C18H28O7/c1-6-9-21-10-7-8-11-22-18-17(25-15(5)20)16(24-14(4)19)12(2)13(3)23-18/h1,12-13,16-18H,7-11H2,2-5H3/t12-,13?,16+,17?,18-/m1/s1
InChIKeyITMYDGRLZIZUJO-IOQQDRQTSA-N
XLogP1.68
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-acetyloxy-3,4-dimethyl-6-(3-prop-2-ynoxypropoxy)oxan-2-yl]methyl acetate;(5,6-diacetyloxy-3,4-dimethyloxan-2-yl)methyl acetate;methane;7-prop-2-ynoxyheptan-1-ol
CID 161011084
[(3S,6S)-4,5-diacetyloxy-6-[(3S,6R)-4,5-diacetyloxy-2-methyl-6-prop-2-ynoxyoxan-3-yl]oxy-2-methyloxan-3-yl] acetate
CID 146170003
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]oxan-2-yl]methyl acetate
CID 170905630
[(3R,6R)-5-acetyloxy-4-hydroxy-2-methyl-6-prop-2-ynoxyoxan-3-yl] acetate
CID 146170073
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(2-chloroethoxy)-2-methyloxan-3-yl] acetate
CID 102133393
(3,4,5-triacetyloxy-6-pent-4-ynoxyoxan-2-yl)methyl acetate
CID 72821497
[(2R,3R,6R)-3,4,5-triacetyloxy-6-prop-2-ynoxyoxan-2-yl]methyl acetate
CID 147794309
[(4R)-5-prop-2-ynoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] acetate
CID 130240721
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate
CID 146629301
(4,5-diacetyloxy-3-hydroxy-6-prop-2-ynoxyoxan-2-yl)methyl acetate
CID 134186031
[(2S,3R,4R,5R)-5-ethyl-4-methyl-3-prop-2-ynoxyoxolan-2-yl] acetate
CID 159248254
[(3S,5S,6S)-2-acetyloxy-4,5,6-trimethyloxan-3-yl] acetate
CID 71182491

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-5-acetyloxy-2,3-dimethyl-6-(4-prop-2-ynoxybutoxy)oxan-4-yl] acetate?
The IUPAC name of [(3R,4S,6R)-5-acetyloxy-2,3-dimethyl-6-(4-prop-2-ynoxybutoxy)oxan-4-yl] acetate (CID 158801217) is [(3R,4S,6R)-5-acetyloxy-2,3-dimethyl-6-(4-prop-2-ynoxybutoxy)oxan-4-yl] acetate.
What is the SMILES notation for [(3R,4S,6R)-5-acetyloxy-2,3-dimethyl-6-(4-prop-2-ynoxybutoxy)oxan-4-yl] acetate?
The canonical SMILES for [(3R,4S,6R)-5-acetyloxy-2,3-dimethyl-6-(4-prop-2-ynoxybutoxy)oxan-4-yl] acetate is C#CCOCCCCO[C@@H]1OC(C)[C@@H](C)[C@H](OC(C)=O)C1OC(C)=O.
What is the InChIKey of [(3R,4S,6R)-5-acetyloxy-2,3-dimethyl-6-(4-prop-2-ynoxybutoxy)oxan-4-yl] acetate?
The InChIKey is ITMYDGRLZIZUJO-IOQQDRQTSA-N. The full InChI is InChI=1S/C18H28O7/c1-6-9-21-10-7-8-11-22-18-17(25-15(5)20)16(24-14(4)19)12(2)13(3)23-18/h1,12-13,16-18H,7-11H2,2-5H3/t12-,13?,16+,17?,18-/m1/s1.
What are the key properties of [(3R,4S,6R)-5-acetyloxy-2,3-dimethyl-6-(4-prop-2-ynoxybutoxy)oxan-4-yl] acetate?
[(3R,4S,6R)-5-acetyloxy-2,3-dimethyl-6-(4-prop-2-ynoxybutoxy)oxan-4-yl] acetate has a molecular weight of 356.42 g/mol, XLogP of 1.68, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,6R)-5-acetyloxy-2,3-dimethyl-6-(4-prop-2-ynoxybutoxy)oxan-4-yl] acetate is sourced from PubChem (CID 158801217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).