(2R,3S)-3,7-dimethyl-2-[(3S)-5-oxooxolan-3-yl]oct-6-enal

C14H22O3 — CID 10977499

IUPAC(2R,3S)-3,7-dimethyl-2-[(3S)-5-oxooxolan-3-yl]oct-6-enal
SMILESCC(C)=CCC[C@H](C)[C@@H](C=O)[C@H]1COC(=O)C1
InChIInChI=1S/C14H22O3/c1-10(2)5-4-6-11(3)13(8-15)12-7-14(16)17-9-12/h5,8,11-13H,4,6-7,9H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyMVJDRFZQZDJUCO-YNEHKIRRSA-N
MW238.33 g/mol
LogP2.75
Rot. Bonds6

About (2R,3S)-3,7-dimethyl-2-[(3S)-5-oxooxolan-3-yl]oct-6-enal

(2R,3S)-3,7-dimethyl-2-[(3S)-5-oxooxolan-3-yl]oct-6-enal (PubChem CID 10977499) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (2R,3S)-3,7-dimethyl-2-[(3S)-5-oxooxolan-3-yl]oct-6-enal.

Molecular Properties

Compound Name(2R,3S)-3,7-dimethyl-2-[(3S)-5-oxooxolan-3-yl]oct-6-enal
PubChem CID10977499
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(2R,3S)-3,7-dimethyl-2-[(3S)-5-oxooxolan-3-yl]oct-6-enal
SMILESCC(C)=CCC[C@H](C)[C@@H](C=O)[C@H]1COC(=O)C1
InChIInChI=1S/C14H22O3/c1-10(2)5-4-6-11(3)13(8-15)12-7-14(16)17-9-12/h5,8,11-13H,4,6-7,9H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyMVJDRFZQZDJUCO-YNEHKIRRSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.75
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'}

Analyze (2R,3S)-3,7-dimethyl-2-[(3S)-5-oxooxolan-3-yl]oct-6-enal with MolForge

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Launch Full Analysis

Related Compounds

4-(1-hydroxy-2-methylpropyl)oxolan-2-one
CID 74342868
4-(1-aminoethyl)oxolan-2-one
CID 173037685
(4S)-4-[(1R)-1,2-dihydroxyethyl]oxolan-2-one
CID 58158380
[(1S)-1-[(3R)-5-oxooxolan-3-yl]ethyl] acetate
CID 131860875
2,6-dimethylhept-5-enal
CID 158364508
tert-butyl (2R)-2-hydroxy-2-[(3R)-5-oxooxolan-3-yl]acetate
CID 146163945
2,4,8-trimethylnon-7-en-3-ol
CID 3015367
4,8-dimethylnon-7-en-3-ol
CID 3015366
4-(4-methylpent-3-enyl)oxetan-2-one
CID 87991853
2-[(2S)-2,6-dimethylhept-5-enyl]-2,3-dihydropyran-4-one
CID 101184082
7,8-dichloro-2,6-dimethyloct-2-ene
CID 154099751
(2S,3S)-2-chloro-3,7-dimethyloct-6-en-1-ol
CID 124706434

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3,7-dimethyl-2-[(3S)-5-oxooxolan-3-yl]oct-6-enal?
The IUPAC name of (2R,3S)-3,7-dimethyl-2-[(3S)-5-oxooxolan-3-yl]oct-6-enal (CID 10977499) is (2R,3S)-3,7-dimethyl-2-[(3S)-5-oxooxolan-3-yl]oct-6-enal.
What is the SMILES notation for (2R,3S)-3,7-dimethyl-2-[(3S)-5-oxooxolan-3-yl]oct-6-enal?
The canonical SMILES for (2R,3S)-3,7-dimethyl-2-[(3S)-5-oxooxolan-3-yl]oct-6-enal is CC(C)=CCC[C@H](C)[C@@H](C=O)[C@H]1COC(=O)C1.
What is the InChIKey of (2R,3S)-3,7-dimethyl-2-[(3S)-5-oxooxolan-3-yl]oct-6-enal?
The InChIKey is MVJDRFZQZDJUCO-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H22O3/c1-10(2)5-4-6-11(3)13(8-15)12-7-14(16)17-9-12/h5,8,11-13H,4,6-7,9H2,1-3H3/t11-,12+,13+/m0/s1.
What are the key properties of (2R,3S)-3,7-dimethyl-2-[(3S)-5-oxooxolan-3-yl]oct-6-enal?
(2R,3S)-3,7-dimethyl-2-[(3S)-5-oxooxolan-3-yl]oct-6-enal has a molecular weight of 238.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3,7-dimethyl-2-[(3S)-5-oxooxolan-3-yl]oct-6-enal is sourced from PubChem (CID 10977499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).