1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde

C14H22O4 — CID 85401564

IUPAC1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
SMILESCCCCOC1OC=C(C=O)C2CCC(C)(O)C12
InChIInChI=1S/C14H22O4/c1-3-4-7-17-13-12-11(5-6-14(12,2)16)10(8-15)9-18-13/h8-9,11-13,16H,3-7H2,1-2H3
InChIKeyPWZKDZORRQWAGQ-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.02
Rot. Bonds5

About 1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde

1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde (PubChem CID 85401564) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde.

Molecular Properties

Compound Name1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
PubChem CID85401564
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
SMILESCCCCOC1OC=C(C=O)C2CCC(C)(O)C12
InChIInChI=1S/C14H22O4/c1-3-4-7-17-13-12-11(5-6-14(12,2)16)10(8-15)9-18-13/h8-9,11-13,16H,3-7H2,1-2H3
InChIKeyPWZKDZORRQWAGQ-UHFFFAOYSA-N
XLogP2.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ixoroside
CID 21603216
(1R,4aR,7R,7aR)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 15139391
1,6-Dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 130035575
6-Hydroxy-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 162937683
(1S)-1-(beta-D-Glucopyranosyloxy)-1,4aalpha,5,6,7,7aalpha-hexahydro-7alpha-hydroxy-7-methylcyclopenta[c]pyran-4-carbaldehyde
CID 72746025
(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 161786273
(1R,4aS,5R,7R,7aR)-1-ethoxy-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 102480555
(1S,4aS,7S,7aR)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 163028016
(1R,4aS,7S,7aS)-1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 11107884
1,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 130035396
(1S,7S)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
CID 10067054
7-(Hydroxymethyl)-1-methoxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 14241035

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde?
The IUPAC name of 1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde (CID 85401564) is 1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde.
What is the SMILES notation for 1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde?
The canonical SMILES for 1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde is CCCCOC1OC=C(C=O)C2CCC(C)(O)C12.
What is the InChIKey of 1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde?
The InChIKey is PWZKDZORRQWAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-3-4-7-17-13-12-11(5-6-14(12,2)16)10(8-15)9-18-13/h8-9,11-13,16H,3-7H2,1-2H3.
What are the key properties of 1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde?
1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde has a molecular weight of 254.33 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde is sourced from PubChem (CID 85401564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).