(1R,4aS,7S,7aS)-1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde

C14H22O4 — CID 11107884

IUPAC(1R,4aS,7S,7aS)-1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
SMILESCCCCO[C@@H]1OC=C(C=O)[C@H]2CC[C@](C)(O)[C@@H]12
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/t11-,12-,13-,14+/m1/s1
InChIKeyPWZKDZORRQWAGQ-SYQHCUMBSA-N
MW254.33 g/mol
LogP2.02
Rot. Bonds5

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

(1R,4aS,7S,7aS)-1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde (PubChem CID 11107884) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (1R,4aS,7S,7aS)-1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde.

Molecular Properties

Compound Name(1R,4aS,7S,7aS)-1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
PubChem CID11107884
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(1R,4aS,7S,7aS)-1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde
SMILESCCCCO[C@@H]1OC=C(C=O)[C@H]2CC[C@](C)(O)[C@@H]12
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/t11-,12-,13-,14+/m1/s1
InChIKeyPWZKDZORRQWAGQ-SYQHCUMBSA-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
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
1-[(1S,4S,7S,11S)-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-en-8-yl]ethanone
CID 59131294

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,7S,7aS)-1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde?
The IUPAC name of (1R,4aS,7S,7aS)-1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde (CID 11107884) is (1R,4aS,7S,7aS)-1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde.
What is the SMILES notation for (1R,4aS,7S,7aS)-1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde?
The canonical SMILES for (1R,4aS,7S,7aS)-1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde is CCCCO[C@@H]1OC=C(C=O)[C@H]2CC[C@](C)(O)[C@@H]12.
What is the InChIKey of (1R,4aS,7S,7aS)-1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde?
The InChIKey is PWZKDZORRQWAGQ-SYQHCUMBSA-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/t11-,12-,13-,14+/m1/s1.
What are the key properties of (1R,4aS,7S,7aS)-1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde?
(1R,4aS,7S,7aS)-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 (1R,4aS,7S,7aS)-1-butoxy-7-hydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde is sourced from PubChem (CID 11107884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).