[4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutyl] acetate

C13H18O5 — CID 10634672

IUPAC[4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutyl] acetate
SMILESC=C(CC[C@H]1O[C@H](OC)C=C1C=O)COC(C)=O
InChIInChI=1S/C13H18O5/c1-9(8-17-10(2)15)4-5-12-11(7-14)6-13(16-3)18-12/h6-7,12-13H,1,4-5,8H2,2-3H3/t12-,13+/m1/s1
InChIKeySPWCLZFFGVKAEI-OLZOCXBDSA-N
MW254.28 g/mol
LogP1.38
Rot. Bonds7

About [4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutyl] acetate

[4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutyl] acetate (PubChem CID 10634672) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is [4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutyl] acetate.

Molecular Properties

Compound Name[4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutyl] acetate
PubChem CID10634672
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name[4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutyl] acetate
SMILESC=C(CC[C@H]1O[C@H](OC)C=C1C=O)COC(C)=O
InChIInChI=1S/C13H18O5/c1-9(8-17-10(2)15)4-5-12-11(7-14)6-13(16-3)18-12/h6-7,12-13H,1,4-5,8H2,2-3H3/t12-,13+/m1/s1
InChIKeySPWCLZFFGVKAEI-OLZOCXBDSA-N
XLogP1.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Methyl 7-(5-oxo-3-((tetrahydro-2H-pyran-2-yl)oxy)cyclopent-1-en-1-yl)heptanoate
CID 13216833
2-[(2S,4S,6R)-2-methyl-6-[[(2R)-6-oxo-2,3-dihydropyran-2-yl]methyl]-1,3-dioxan-4-yl]acetaldehyde
CID 134954844
(8S)-8-(methoxymethoxy)-10-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]decanal
CID 10781411
2-Butyl-4-(oxan-2-yloxy)cyclopent-2-en-1-one
CID 12692833
methyl (Z)-7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]hept-5-enoate
CID 12821218
(Z)-Methyl 7-((3R)-5-oxo-3-((tetrahydro-2H-pyran-2-yl)oxy)cyclopent-1-en-1-yl)hept-5-enoate
CID 12821219
7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptyl acetate
CID 12960850
Oxan-2-yl 7-[3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoate
CID 13046278
4-Tetrahydropyranyloxy-2-(6-carbethoxyhexyl)cyclopent-2-en-1-one
CID 13189515
7-[3-(Oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid
CID 13216831
7-[(3R)-3-(oxan-2-yloxy)-5-oxocyclopenten-1-yl]heptanoic acid
CID 13216832
Methyl 7-((3R)-5-oxo-3-((tetrahydro-2H-pyran-2-yl)oxy)cyclopent-1-en-1-yl)heptanoate
CID 13216834

Frequently Asked Questions

What is the IUPAC name of [4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutyl] acetate?
The IUPAC name of [4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutyl] acetate (CID 10634672) is [4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutyl] acetate.
What is the SMILES notation for [4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutyl] acetate?
The canonical SMILES for [4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutyl] acetate is C=C(CC[C@H]1O[C@H](OC)C=C1C=O)COC(C)=O.
What is the InChIKey of [4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutyl] acetate?
The InChIKey is SPWCLZFFGVKAEI-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H18O5/c1-9(8-17-10(2)15)4-5-12-11(7-14)6-13(16-3)18-12/h6-7,12-13H,1,4-5,8H2,2-3H3/t12-,13+/m1/s1.
What are the key properties of [4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutyl] acetate?
[4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutyl] acetate has a molecular weight of 254.28 g/mol, XLogP of 1.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R,5S)-3-formyl-5-methoxy-2,5-dihydrofuran-2-yl]-2-methylidenebutyl] acetate is sourced from PubChem (CID 10634672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).