(3S,4aS)-3-methoxy-7-methyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran

C10H16O2 — CID 10931829

IUPAC(3S,4aS)-3-methoxy-7-methyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran
SMILESCO[C@@H]1C[C@@H]2CCC(C)=C2CO1
InChIInChI=1S/C10H16O2/c1-7-3-4-8-5-10(11-2)12-6-9(7)8/h8,10H,3-6H2,1-2H3/t8-,10-/m0/s1
InChIKeySSYIWPAXLJUBRR-WPRPVWTQSA-N
MW168.24 g/mol
LogP2.11
Rot. Bonds1

About (3S,4aS)-3-methoxy-7-methyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran

(3S,4aS)-3-methoxy-7-methyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran (PubChem CID 10931829) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (3S,4aS)-3-methoxy-7-methyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran.

Molecular Properties

Compound Name(3S,4aS)-3-methoxy-7-methyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran
PubChem CID10931829
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(3S,4aS)-3-methoxy-7-methyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran
SMILESCO[C@@H]1C[C@@H]2CCC(C)=C2CO1
InChIInChI=1S/C10H16O2/c1-7-3-4-8-5-10(11-2)12-6-9(7)8/h8,10H,3-6H2,1-2H3/t8-,10-/m0/s1
InChIKeySSYIWPAXLJUBRR-WPRPVWTQSA-N
XLogP2.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS)-3-methoxy-7-methyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran?
The IUPAC name of (3S,4aS)-3-methoxy-7-methyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran (CID 10931829) is (3S,4aS)-3-methoxy-7-methyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran.
What is the SMILES notation for (3S,4aS)-3-methoxy-7-methyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran?
The canonical SMILES for (3S,4aS)-3-methoxy-7-methyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran is CO[C@@H]1C[C@@H]2CCC(C)=C2CO1.
What is the InChIKey of (3S,4aS)-3-methoxy-7-methyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran?
The InChIKey is SSYIWPAXLJUBRR-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H16O2/c1-7-3-4-8-5-10(11-2)12-6-9(7)8/h8,10H,3-6H2,1-2H3/t8-,10-/m0/s1.
What are the key properties of (3S,4aS)-3-methoxy-7-methyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran?
(3S,4aS)-3-methoxy-7-methyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran has a molecular weight of 168.24 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS)-3-methoxy-7-methyl-1,3,4,4a,5,6-hexahydrocyclopenta[c]pyran is sourced from PubChem (CID 10931829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).