3-[4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal

C17H26O3 — CID 145023830

IUPAC3-[4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal
SMILESC=C1CC(CCC=O)OC1CC[C@H]1C[C@@H](C)C(=C)CO1
InChIInChI=1S/C17H26O3/c1-12-9-15(19-11-14(12)3)6-7-17-13(2)10-16(20-17)5-4-8-18/h8,12,15-17H,2-7,9-11H2,1H3/t12-,15+,16?,17?/m1/s1
InChIKeyJUCAKCWABFTUFK-SDRHGIJQSA-N
MW278.39 g/mol
LogP3.44
Rot. Bonds6

About 3-[4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal

3-[4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal (PubChem CID 145023830) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3-[4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal.

Molecular Properties

Compound Name3-[4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal
PubChem CID145023830
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name3-[4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal
SMILESC=C1CC(CCC=O)OC1CC[C@H]1C[C@@H](C)C(=C)CO1
InChIInChI=1S/C17H26O3/c1-12-9-15(19-11-14(12)3)6-7-17-13(2)10-16(20-17)5-4-8-18/h8,12,15-17H,2-7,9-11H2,1H3/t12-,15+,16?,17?/m1/s1
InChIKeyJUCAKCWABFTUFK-SDRHGIJQSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-methyl-4-methylideneoxolan-2-yl)propanal
CID 18716214
3-[(5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]propanal
CID 155222358
(3R)-5-[2-(5-butyl-3-methylideneoxolan-2-yl)ethyl]-3-methyloxolan-2-one
CID 58991046
(3R,5R)-3-methyl-5-[2-[(5S)-3-methylidene-5-(3-tritiooxypropyl)oxolan-2-yl]ethyl]oxolan-2-one
CID 88555830
(3R,5R)-5-[2-[(2S,5S)-5-[5-[hydroxy(diphenyl)silyl]-5-methylhexyl]-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one
CID 89329051
(3R)-3-methyl-5-[2-[(2S,5S)-3-methylidene-5-(3-trityloxypropyl)oxolan-2-yl]ethyl]oxolan-2-one
CID 167099195
3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal
CID 11212760
(2R,4R,6S)-2-tert-butyl-4-methyl-3-methylidene-6-[2-[(2S,5R)-3-methylidene-5-prop-1-enyloxolan-2-yl]ethyl]oxane
CID 174066280
3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-[3-[(2S,3R,4R,4aS,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal
CID 91867489
3-[(2S)-5-[2-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-[3-[(2S,3R,4S,8aS)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-2-oxopropyl]-5-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]ethyl]-4-methylideneoxolan-2-yl]propanal
CID 91867488
3-[(2R,3R,5S)-5-[[(4R,6S)-6-[2-[(2S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-4-methyl-3-methylideneoxan-2-yl]methyl]-3-methoxy-4-(sulfanylmethyl)oxolan-2-yl]propane-1,2-diol
CID 88927902
[(1S,3R,7R,9S,11S,13S)-5-[(4S)-3-hydroxy-4-methyl-2-(2-propan-2-yloxolan-3-yl)peroxyhexyl]-11,13-dimethyl-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-12-yl] 2-[(4aR)-2-[(3R)-3,4-dihydroxy-3-methoxy-5-[2-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]oxolan-2-yl]-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]acetate
CID 167264329

Frequently Asked Questions

What is the IUPAC name of 3-[4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal?
The IUPAC name of 3-[4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal (CID 145023830) is 3-[4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal.
What is the SMILES notation for 3-[4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal?
The canonical SMILES for 3-[4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal is C=C1CC(CCC=O)OC1CC[C@H]1C[C@@H](C)C(=C)CO1.
What is the InChIKey of 3-[4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal?
The InChIKey is JUCAKCWABFTUFK-SDRHGIJQSA-N. The full InChI is InChI=1S/C17H26O3/c1-12-9-15(19-11-14(12)3)6-7-17-13(2)10-16(20-17)5-4-8-18/h8,12,15-17H,2-7,9-11H2,1H3/t12-,15+,16?,17?/m1/s1.
What are the key properties of 3-[4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal?
3-[4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal has a molecular weight of 278.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal is sourced from PubChem (CID 145023830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).