3-(3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propanal

C13H22O3 — CID 123624861

IUPAC3-(3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propanal
SMILESCCCC12CC(CCC=O)OC1CCCO2
InChIInChI=1S/C13H22O3/c1-2-7-13-10-11(5-3-8-14)16-12(13)6-4-9-15-13/h8,11-12H,2-7,9-10H2,1H3
InChIKeyHPWRTUQLJSBOAF-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.47
Rot. Bonds5

About 3-(3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propanal

3-(3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propanal (PubChem CID 123624861) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propanal.

Molecular Properties

Compound Name3-(3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propanal
PubChem CID123624861
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name3-(3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propanal
SMILESCCCC12CC(CCC=O)OC1CCCO2
InChIInChI=1S/C13H22O3/c1-2-7-13-10-11(5-3-8-14)16-12(13)6-4-9-15-13/h8,11-12H,2-7,9-10H2,1H3
InChIKeyHPWRTUQLJSBOAF-UHFFFAOYSA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-[(3S,4aR,7aR)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal
CID 101563981
9-[(3S,4aS,7aS)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal
CID 101563982
(3aS,7aS)-3a,5,5-trimethyl-3,6,7,7a-tetrahydrofuro[3,2-b]pyran-2-one
CID 135036920
(2R,3aS,5S,7aS)-2-ethynyl-5-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-3a-carbaldehyde
CID 58077798
5,5-dimethyl-3a,6,7,7a-tetrahydro-3H-furo[3,2-b]pyran-2-one
CID 149444952
9-[(3S)-3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl]nonanal
CID 57379688
3-[4,5-Dimethoxy-6-(methoxymethyl)-3-methyloxan-2-yl]propanal
CID 58658294
9-(3,4a-dimethyl-6-oxo-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-3-yl)nonanal
CID 76530933
3-(2,6-Dioxaspiro[4.5]decan-9-yl)-2-methylpropanal
CID 79922576
3-(2,6-Dioxaspiro[4.5]decan-9-yl)propanal
CID 79924200
1-[(3S,3aR,7aR)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]-2,2-dimethylpropan-1-one
CID 100945313
1-[(3R,3aS,7aS)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3-yl]-2,2-dimethylpropan-1-one
CID 100945314

Frequently Asked Questions

What is the IUPAC name of 3-(3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propanal?
The IUPAC name of 3-(3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propanal (CID 123624861) is 3-(3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propanal.
What is the SMILES notation for 3-(3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propanal?
The canonical SMILES for 3-(3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propanal is CCCC12CC(CCC=O)OC1CCCO2.
What is the InChIKey of 3-(3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propanal?
The InChIKey is HPWRTUQLJSBOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-2-7-13-10-11(5-3-8-14)16-12(13)6-4-9-15-13/h8,11-12H,2-7,9-10H2,1H3.
What are the key properties of 3-(3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propanal?
3-(3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propanal has a molecular weight of 226.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3a-propyl-2,3,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-yl)propanal is sourced from PubChem (CID 123624861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).