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

C11H16O3 — CID 130755197

IUPAC(1S,4aS,7R,7aR)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
SMILESCO[C@H]1OC=C(C=O)[C@H]2CC[C@@H](C)[C@@H]12
InChIInChI=1S/C11H16O3/c1-7-3-4-9-8(5-12)6-14-11(13-2)10(7)9/h5-7,9-11H,3-4H2,1-2H3/t7-,9-,10-,11+/m1/s1
InChIKeyCKLJWMXFSCHRER-WKJUBOCMSA-N
MW196.25 g/mol
LogP1.73
Rot. Bonds2

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

(1S,4aS,7R,7aR)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde (PubChem CID 130755197) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1S,4aS,7R,7aR)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde.

Molecular Properties

Compound Name(1S,4aS,7R,7aR)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
PubChem CID130755197
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1S,4aS,7R,7aR)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde
SMILESCO[C@H]1OC=C(C=O)[C@H]2CC[C@@H](C)[C@@H]12
InChIInChI=1S/C11H16O3/c1-7-3-4-9-8(5-12)6-14-11(13-2)10(7)9/h5-7,9-11H,3-4H2,1-2H3/t7-,9-,10-,11+/m1/s1
InChIKeyCKLJWMXFSCHRER-WKJUBOCMSA-N
XLogP1.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,7R,7aR)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde?
The IUPAC name of (1S,4aS,7R,7aR)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde (CID 130755197) is (1S,4aS,7R,7aR)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde.
What is the SMILES notation for (1S,4aS,7R,7aR)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde?
The canonical SMILES for (1S,4aS,7R,7aR)-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]2CC[C@@H](C)[C@@H]12.
What is the InChIKey of (1S,4aS,7R,7aR)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde?
The InChIKey is CKLJWMXFSCHRER-WKJUBOCMSA-N. The full InChI is InChI=1S/C11H16O3/c1-7-3-4-9-8(5-12)6-14-11(13-2)10(7)9/h5-7,9-11H,3-4H2,1-2H3/t7-,9-,10-,11+/m1/s1.
What are the key properties of (1S,4aS,7R,7aR)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde?
(1S,4aS,7R,7aR)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde has a molecular weight of 196.25 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,7R,7aR)-1-methoxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carbaldehyde is sourced from PubChem (CID 130755197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).