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

C17H26O3 — CID 89180522

IUPAC3-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal
SMILESC=C1CO[C@@H](CC[C@@H]2OC(CCC=O)CC2=C)C[C@H]1C
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-PEJOLNNTSA-N
MW278.39 g/mol
LogP3.44
Rot. Bonds6

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

3-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal (PubChem CID 89180522) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 3-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal.

Molecular Properties

Compound Name3-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal
PubChem CID89180522
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name3-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal
SMILESC=C1CO[C@@H](CC[C@@H]2OC(CCC=O)CC2=C)C[C@H]1C
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-PEJOLNNTSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal?
The IUPAC name of 3-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal (CID 89180522) is 3-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal.
What is the SMILES notation for 3-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal?
The canonical SMILES for 3-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal is C=C1CO[C@@H](CC[C@@H]2OC(CCC=O)CC2=C)C[C@H]1C.
What is the InChIKey of 3-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal?
The InChIKey is JUCAKCWABFTUFK-PEJOLNNTSA-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-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal?
3-[(5S)-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-[(5S)-4-methylidene-5-[2-[(2S,4R)-4-methyl-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]propanal is sourced from PubChem (CID 89180522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).