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

C11H16O4 — CID 162937684

IUPAC(1R,4aS,6S,7R,7aS)-6-hydroxy-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
SMILESCO[C@@H]1OC=C(C=O)[C@H]2C[C@H](O)[C@H](C)[C@@H]12
InChIInChI=1S/C11H16O4/c1-6-9(13)3-8-7(4-12)5-15-11(14-2)10(6)8/h4-6,8-11,13H,3H2,1-2H3/t6-,8+,9-,10+,11+/m0/s1
InChIKeyCOYFDKDZYZEKML-WAWIWLGASA-N
MW212.24 g/mol
LogP0.70
Rot. Bonds2

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

(1R,4aS,6S,7R,7aS)-6-hydroxy-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde (PubChem CID 162937684) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1R,4aS,6S,7R,7aS)-6-hydroxy-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde.

Molecular Properties

Compound Name(1R,4aS,6S,7R,7aS)-6-hydroxy-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
PubChem CID162937684
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1R,4aS,6S,7R,7aS)-6-hydroxy-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
SMILESCO[C@@H]1OC=C(C=O)[C@H]2C[C@H](O)[C@H](C)[C@@H]12
InChIInChI=1S/C11H16O4/c1-6-9(13)3-8-7(4-12)5-15-11(14-2)10(6)8/h4-6,8-11,13H,3H2,1-2H3/t6-,8+,9-,10+,11+/m0/s1
InChIKeyCOYFDKDZYZEKML-WAWIWLGASA-N
XLogP0.70
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4aS,6S,7R,7aS)-6-hydroxy-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4aS,6S,7R,7aS)-6-hydroxy-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde?
The IUPAC name of (1R,4aS,6S,7R,7aS)-6-hydroxy-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde (CID 162937684) is (1R,4aS,6S,7R,7aS)-6-hydroxy-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde.
What is the SMILES notation for (1R,4aS,6S,7R,7aS)-6-hydroxy-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde?
The canonical SMILES for (1R,4aS,6S,7R,7aS)-6-hydroxy-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde is CO[C@@H]1OC=C(C=O)[C@H]2C[C@H](O)[C@H](C)[C@@H]12.
What is the InChIKey of (1R,4aS,6S,7R,7aS)-6-hydroxy-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde?
The InChIKey is COYFDKDZYZEKML-WAWIWLGASA-N. The full InChI is InChI=1S/C11H16O4/c1-6-9(13)3-8-7(4-12)5-15-11(14-2)10(6)8/h4-6,8-11,13H,3H2,1-2H3/t6-,8+,9-,10+,11+/m0/s1.
What are the key properties of (1R,4aS,6S,7R,7aS)-6-hydroxy-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde?
(1R,4aS,6S,7R,7aS)-6-hydroxy-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde has a molecular weight of 212.24 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,6S,7R,7aS)-6-hydroxy-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde is sourced from PubChem (CID 162937684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).