[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

C43H72O16 — CID 161011084

IUPAC[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
SMILESC.C#CCOCCCCCCCO.C#CCOCCCOC1OC(COC(C)=O)C(C)C(C)C1OC(C)=O.CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(C)C1C
InChIInChI=1S/C18H28O7.C14H22O7.C10H18O2.CH4/c1-6-8-21-9-7-10-22-18-17(24-15(5)20)13(3)12(2)16(25-18)11-23-14(4)19;1-7-8(2)13(19-10(4)16)14(20-11(5)17)21-12(7)6-18-9(3)15;1-2-9-12-10-7-5-3-4-6-8-11;/h1,12-13,16-18H,7-11H2,2-5H3;7-8,12-14H,6H2,1-5H3;1,11H,3-10H2;1H4
InChIKeyTXCWLHCZIOBFCJ-UHFFFAOYSA-N
MW845.03 g/mol
LogP4.79
Rot. Bonds21

About [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

[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 (PubChem CID 161011084) has the molecular formula C43H72O16 and a molecular weight of 845.03 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID161011084
Molecular FormulaC43H72O16
Molecular Weight845.03 g/mol
Exact Mass844.48
IUPAC Name[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
SMILESC.C#CCOCCCCCCCO.C#CCOCCCOC1OC(COC(C)=O)C(C)C(C)C1OC(C)=O.CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(C)C1C
InChIInChI=1S/C18H28O7.C14H22O7.C10H18O2.CH4/c1-6-8-21-9-7-10-22-18-17(24-15(5)20)13(3)12(2)16(25-18)11-23-14(4)19;1-7-8(2)13(19-10(4)16)14(20-11(5)17)21-12(7)6-18-9(3)15;1-2-9-12-10-7-5-3-4-6-8-11;/h1,12-13,16-18H,7-11H2,2-5H3;7-8,12-14H,6H2,1-5H3;1,11H,3-10H2;1H4
InChIKeyTXCWLHCZIOBFCJ-UHFFFAOYSA-N
XLogP4.79
TPSA197.88 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.03
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[(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,4S,6R)-5-acetyloxy-2,3-dimethyl-6-(4-prop-2-ynoxybutoxy)oxan-4-yl] acetate
CID 158801217
[(3R,5R)-3,4,5-triacetyloxy-6-(3-hydroxypropoxy)oxan-2-yl]methyl acetate
CID 70911982
(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
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(5-aminopentoxy)oxan-2-yl]methyl acetate
CID 101189145
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-(4-bromobutoxy)oxan-2-yl]methyl acetate
CID 146629301
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-octoxyoxan-2-yl]methyl acetate
CID 11081031
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(6-iodohexoxy)oxan-2-yl]methyl acetate
CID 11444338
10-[5-acetyloxy-6-(acetyloxymethyl)-3,4-dimethyloxan-2-yl]oxydecanoic acid
CID 158748790
[(2R,3S,4R,5R)-4,5,6-triacetyloxy-3-methyloxan-2-yl]methyl acetate
CID 158494723

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C.C#CCOCCCCCCCO.C#CCOCCCOC1OC(COC(C)=O)C(C)C(C)C1OC(C)=O.CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(C)C1C.
What is the InChIKey of [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?
The InChIKey is TXCWLHCZIOBFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O7.C14H22O7.C10H18O2.CH4/c1-6-8-21-9-7-10-22-18-17(24-15(5)20)13(3)12(2)16(25-18)11-23-14(4)19;1-7-8(2)13(19-10(4)16)14(20-11(5)17)21-12(7)6-18-9(3)15;1-2-9-12-10-7-5-3-4-6-8-11;/h1,12-13,16-18H,7-11H2,2-5H3;7-8,12-14H,6H2,1-5H3;1,11H,3-10H2;1H4.
What are the key properties of [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?
[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 has a molecular weight of 845.03 g/mol, XLogP of 4.79, 21 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 161011084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).