(1R,4aS,5R,7R,7aR)-1-ethoxy-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde

C12H18O4 — CID 102480555

IUPAC(1R,4aS,5R,7R,7aR)-1-ethoxy-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
SMILESCCO[C@@H]1OC=C(C=O)[C@@H]2[C@H]1[C@H](C)C[C@H]2O
InChIInChI=1S/C12H18O4/c1-3-15-12-10-7(2)4-9(14)11(10)8(5-13)6-16-12/h5-7,9-12,14H,3-4H2,1-2H3/t7-,9-,10-,11+,12-/m1/s1
InChIKeyWQULNIFIWNOOTN-BVNKDQMESA-N
MW226.27 g/mol
LogP1.10
Rot. Bonds3

About (1R,4aS,5R,7R,7aR)-1-ethoxy-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde

(1R,4aS,5R,7R,7aR)-1-ethoxy-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde (PubChem CID 102480555) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is (1R,4aS,5R,7R,7aR)-1-ethoxy-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde.

Molecular Properties

Compound Name(1R,4aS,5R,7R,7aR)-1-ethoxy-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
PubChem CID102480555
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name(1R,4aS,5R,7R,7aR)-1-ethoxy-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
SMILESCCO[C@@H]1OC=C(C=O)[C@@H]2[C@H]1[C@H](C)C[C@H]2O
InChIInChI=1S/C12H18O4/c1-3-15-12-10-7(2)4-9(14)11(10)8(5-13)6-16-12/h5-7,9-12,14H,3-4H2,1-2H3/t7-,9-,10-,11+,12-/m1/s1
InChIKeyWQULNIFIWNOOTN-BVNKDQMESA-N
XLogP1.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Boschnaloside
CID 155942
Ixoroside
CID 21603216
Npc241217
CID 44566558
Patriridoside D
CID 71454804
Iridotrial glucoside
CID 443335
(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
6-Hydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
CID 73813819
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-7beta-methylcyclopenta[c]pyran-4-carbaldehyde
CID 4490432
(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

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,5R,7R,7aR)-1-ethoxy-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde?
The IUPAC name of (1R,4aS,5R,7R,7aR)-1-ethoxy-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde (CID 102480555) is (1R,4aS,5R,7R,7aR)-1-ethoxy-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde.
What is the SMILES notation for (1R,4aS,5R,7R,7aR)-1-ethoxy-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde?
The canonical SMILES for (1R,4aS,5R,7R,7aR)-1-ethoxy-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde is CCO[C@@H]1OC=C(C=O)[C@@H]2[C@H]1[C@H](C)C[C@H]2O.
What is the InChIKey of (1R,4aS,5R,7R,7aR)-1-ethoxy-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde?
The InChIKey is WQULNIFIWNOOTN-BVNKDQMESA-N. The full InChI is InChI=1S/C12H18O4/c1-3-15-12-10-7(2)4-9(14)11(10)8(5-13)6-16-12/h5-7,9-12,14H,3-4H2,1-2H3/t7-,9-,10-,11+,12-/m1/s1.
What are the key properties of (1R,4aS,5R,7R,7aR)-1-ethoxy-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde?
(1R,4aS,5R,7R,7aR)-1-ethoxy-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde has a molecular weight of 226.27 g/mol, XLogP of 1.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,5R,7R,7aR)-1-ethoxy-5-hydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde is sourced from PubChem (CID 102480555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).