ethyl 3-[(3S,6S)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]propanoate

C12H18O5 — CID 134931445

IUPACethyl 3-[(3S,6S)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]propanoate
SMILESCCOC(=O)CC[C@H]1C=C[C@H](OC(C)=O)CO1
InChIInChI=1S/C12H18O5/c1-3-15-12(14)7-6-10-4-5-11(8-16-10)17-9(2)13/h4-5,10-11H,3,6-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyHGIABMSLHJRCHY-MNOVXSKESA-N
MW242.27 g/mol
LogP1.22
Rot. Bonds5

About ethyl 3-[(3S,6S)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]propanoate

ethyl 3-[(3S,6S)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]propanoate (PubChem CID 134931445) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 3-[(3S,6S)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3S,6S)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]propanoate
PubChem CID134931445
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl 3-[(3S,6S)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]propanoate
SMILESCCOC(=O)CC[C@H]1C=C[C@H](OC(C)=O)CO1
InChIInChI=1S/C12H18O5/c1-3-15-12(14)7-6-10-4-5-11(8-16-10)17-9(2)13/h4-5,10-11H,3,6-8H2,1-2H3/t10-,11+/m1/s1
InChIKeyHGIABMSLHJRCHY-MNOVXSKESA-N
XLogP1.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2-acetyloxy-2-[(2S,3R)-3-acetyloxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] acetate
CID 162664466
methyl (5E,7Z,10Z,13Z,16Z,19Z)-4-acetyloxydocosa-5,7,10,13,16,19-hexaenoate
CID 44390705
(1S,5S,8Z,11R,14S)-14-ethoxy-5-methyl-4,15-dioxabicyclo[9.3.1]pentadeca-8,12-dien-3-one
CID 73355091
methyl (5Z,8Z,10E,12R,13S,14Z,17Z)-12,13-diacetyloxyicosa-5,8,10,14,17-pentaenoate
CID 163030151
[(2R,3S,6R)-3-acetyloxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 11807214
[(1S,4S,5S,6S)-4,5,6-triacetyloxycyclohex-2-en-1-yl] acetate
CID 10957980
[(2R,3R,6S)-3-acetyloxy-6-propa-1,2-dienyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 21597506
[(2R,3R)-3-acetyloxy-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 101175371
(z)-5-Decen-4-olide
CID 129847954
ethyl (E)-4-acetyloxy-7-chlorohept-5-enoate
CID 134900703
(3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl)methyl acetate
CID 14762623
[(2R,3S)-3-acetyloxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 14762624

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S,6S)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]propanoate?
The IUPAC name of ethyl 3-[(3S,6S)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]propanoate (CID 134931445) is ethyl 3-[(3S,6S)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3S,6S)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]propanoate?
The canonical SMILES for ethyl 3-[(3S,6S)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]propanoate is CCOC(=O)CC[C@H]1C=C[C@H](OC(C)=O)CO1.
What is the InChIKey of ethyl 3-[(3S,6S)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]propanoate?
The InChIKey is HGIABMSLHJRCHY-MNOVXSKESA-N. The full InChI is InChI=1S/C12H18O5/c1-3-15-12(14)7-6-10-4-5-11(8-16-10)17-9(2)13/h4-5,10-11H,3,6-8H2,1-2H3/t10-,11+/m1/s1.
What are the key properties of ethyl 3-[(3S,6S)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]propanoate?
ethyl 3-[(3S,6S)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]propanoate has a molecular weight of 242.27 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S,6S)-3-acetyloxy-3,6-dihydro-2H-pyran-6-yl]propanoate is sourced from PubChem (CID 134931445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).