ethyl (2Z)-2-[(4S,6R)-4-(3-acetyloxybutyl)-6-methoxyoxan-3-ylidene]acetate

C16H26O6 — CID 10519332

IUPACethyl (2Z)-2-[(4S,6R)-4-(3-acetyloxybutyl)-6-methoxyoxan-3-ylidene]acetate
SMILESCCOC(=O)/C=C1\CO[C@@H](OC)C[C@@H]1CCC(C)OC(C)=O
InChIInChI=1S/C16H26O6/c1-5-20-15(18)8-14-10-21-16(19-4)9-13(14)7-6-11(2)22-12(3)17/h8,11,13,16H,5-7,9-10H2,1-4H3/b14-8+/t11?,13-,16+/m0/s1
InChIKeyDOWNQXAUOAYULB-PXDXLJGSSA-N
MW314.38 g/mol
LogP2.22
Rot. Bonds7

About ethyl (2Z)-2-[(4S,6R)-4-(3-acetyloxybutyl)-6-methoxyoxan-3-ylidene]acetate

ethyl (2Z)-2-[(4S,6R)-4-(3-acetyloxybutyl)-6-methoxyoxan-3-ylidene]acetate (PubChem CID 10519332) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is ethyl (2Z)-2-[(4S,6R)-4-(3-acetyloxybutyl)-6-methoxyoxan-3-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(4S,6R)-4-(3-acetyloxybutyl)-6-methoxyoxan-3-ylidene]acetate
PubChem CID10519332
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Nameethyl (2Z)-2-[(4S,6R)-4-(3-acetyloxybutyl)-6-methoxyoxan-3-ylidene]acetate
SMILESCCOC(=O)/C=C1\CO[C@@H](OC)C[C@@H]1CCC(C)OC(C)=O
InChIInChI=1S/C16H26O6/c1-5-20-15(18)8-14-10-21-16(19-4)9-13(14)7-6-11(2)22-12(3)17/h8,11,13,16H,5-7,9-10H2,1-4H3/b14-8+/t11?,13-,16+/m0/s1
InChIKeyDOWNQXAUOAYULB-PXDXLJGSSA-N
XLogP2.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methyl-3-[2-(tetrahydro-2H-pyran-2-yloxy)ethyl]-2-pentenoate
CID 86690515
Ethyl (2e,5s)-6-[(4r)-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhex-2-enoate
CID 129758290
methyl (2E,4R,5E,7S,8E,12S,13R)-13-hydroxy-7-methoxy-4,8,12-trimethyl-4-(oxan-2-yloxy)tetradeca-2,5,8-trienoate
CID 134931268
ethyl (E,4R)-4-cyclohexyl-4-(oxan-2-yloxy)but-2-enoate
CID 135005484
ethyl (Z,4R)-4-cyclohexyl-4-(oxan-2-yloxy)but-2-enoate
CID 135077407
methyl (Z,8R)-8-methyl-9-(oxan-2-yloxy)non-2-enoate
CID 10731795
methyl (2E,4S,6R)-4-acetyloxy-6-(2,2-dimethoxyethyl)-3,7-dimethylocta-2,7-dienoate
CID 11438868
methyl (E)-4-(oxan-2-yloxy)non-2-enoate
CID 60169689
[2-Methylprop-2-enoyloxy-(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] 2-methylprop-2-enoate
CID 19993420
(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoic acid
CID 21242310
[3,7-Dimethyl-4-(oxan-2-yloxy)oct-6-enyl] acetate
CID 23341446
[(2Z)-3-(acetyloxymethyl)-12-(1-ethoxyethoxy)-7,11,15-trimethylhexadeca-2,14-dienyl] acetate
CID 23341461

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(4S,6R)-4-(3-acetyloxybutyl)-6-methoxyoxan-3-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(4S,6R)-4-(3-acetyloxybutyl)-6-methoxyoxan-3-ylidene]acetate (CID 10519332) is ethyl (2Z)-2-[(4S,6R)-4-(3-acetyloxybutyl)-6-methoxyoxan-3-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(4S,6R)-4-(3-acetyloxybutyl)-6-methoxyoxan-3-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(4S,6R)-4-(3-acetyloxybutyl)-6-methoxyoxan-3-ylidene]acetate is CCOC(=O)/C=C1\CO[C@@H](OC)C[C@@H]1CCC(C)OC(C)=O.
What is the InChIKey of ethyl (2Z)-2-[(4S,6R)-4-(3-acetyloxybutyl)-6-methoxyoxan-3-ylidene]acetate?
The InChIKey is DOWNQXAUOAYULB-PXDXLJGSSA-N. The full InChI is InChI=1S/C16H26O6/c1-5-20-15(18)8-14-10-21-16(19-4)9-13(14)7-6-11(2)22-12(3)17/h8,11,13,16H,5-7,9-10H2,1-4H3/b14-8+/t11?,13-,16+/m0/s1.
What are the key properties of ethyl (2Z)-2-[(4S,6R)-4-(3-acetyloxybutyl)-6-methoxyoxan-3-ylidene]acetate?
ethyl (2Z)-2-[(4S,6R)-4-(3-acetyloxybutyl)-6-methoxyoxan-3-ylidene]acetate has a molecular weight of 314.38 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(4S,6R)-4-(3-acetyloxybutyl)-6-methoxyoxan-3-ylidene]acetate is sourced from PubChem (CID 10519332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).