4-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one

C13H18O4 — CID 641742

IUPAC4-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one
SMILESC=C(C)[C@H]1OC(C)(C)O[C@H]1CC1=CCOC1=O
InChIInChI=1S/C13H18O4/c1-8(2)11-10(16-13(3,4)17-11)7-9-5-6-15-12(9)14/h5,10-11H,1,6-7H2,2-4H3/t10-,11+/m0/s1
InChIKeyVLBGZAVVOQALOB-WDEREUQCSA-N
MW238.28 g/mol
LogP1.96
Rot. Bonds3

About 4-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one

4-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one (PubChem CID 641742) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one
PubChem CID641742
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one
SMILESC=C(C)[C@H]1OC(C)(C)O[C@H]1CC1=CCOC1=O
InChIInChI=1S/C13H18O4/c1-8(2)11-10(16-13(3,4)17-11)7-9-5-6-15-12(9)14/h5,10-11H,1,6-7H2,2-4H3/t10-,11+/m0/s1
InChIKeyVLBGZAVVOQALOB-WDEREUQCSA-N
XLogP1.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one with MolForge

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Related Compounds

4-(cyclohexylmethyl)-2H-furan-5-one
CID 13441437
4-(trimethylsilylmethyl)-2H-furan-5-one
CID 14116359
4-[(5-ethylfuran-2-yl)methyl]-2H-furan-5-one
CID 59382465
4-[(Z)-4-iodo-3-methylbut-3-enyl]-2H-furan-5-one
CID 25215299
4-[3-oxo-3-[(1S,2S)-1,3,3-trimethyl-2-(3-oxobutyl)cyclohexyl]propyl]-2H-furan-5-one
CID 10246301
4-[2-(4-hydroxy-8a-methyl-2,5-dimethylidene-3,4,4a,8-tetrahydro-1H-naphthalen-1-yl)ethyl]-2H-furan-5-one
CID 162823526
4-[2-[(1R,2R,4aS,8aS)-1-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-yl]ethyl]-2H-furan-5-one
CID 71492248
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007
2-[(2S,3R,5R)-5-[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]-3-methyloxolan-2-yl]ethanol
CID 11173275
[13-methyl-13-[2-(5-oxo-2H-furan-4-yl)ethyl]-6-propan-2-yl-2,5,9-trioxapentacyclo[6.5.0.01,3.04,6.08,10]tridecan-7-yl] carbonochloridate
CID 123751327
3-[(4R,5S)-5-[1-(1,3-benzodioxol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]propanal
CID 10913729
(4R,5S)-4-(2-methoxypropan-2-yl)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolane
CID 135057215

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one?
The IUPAC name of 4-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one (CID 641742) is 4-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one.
What is the SMILES notation for 4-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one?
The canonical SMILES for 4-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one is C=C(C)[C@H]1OC(C)(C)O[C@H]1CC1=CCOC1=O.
What is the InChIKey of 4-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one?
The InChIKey is VLBGZAVVOQALOB-WDEREUQCSA-N. The full InChI is InChI=1S/C13H18O4/c1-8(2)11-10(16-13(3,4)17-11)7-9-5-6-15-12(9)14/h5,10-11H,1,6-7H2,2-4H3/t10-,11+/m0/s1.
What are the key properties of 4-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one?
4-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one has a molecular weight of 238.28 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one is sourced from PubChem (CID 641742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).