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

C11H18O2 — CID 71356025

IUPAC(1R,4aS,7R,7aR)-1-methoxy-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran
SMILESCO[C@@H]1OC=C(C)[C@H]2CC[C@@H](C)[C@@H]12
InChIInChI=1S/C11H18O2/c1-7-4-5-9-8(2)6-13-11(12-3)10(7)9/h6-7,9-11H,4-5H2,1-3H3/t7-,9-,10-,11-/m1/s1
InChIKeyIGZUHQCEDUZXSS-QCNRFFRDSA-N
MW182.26 g/mol
LogP2.56
Rot. Bonds1

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

(1R,4aS,7R,7aR)-1-methoxy-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran (PubChem CID 71356025) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (1R,4aS,7R,7aR)-1-methoxy-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran.

Molecular Properties

Compound Name(1R,4aS,7R,7aR)-1-methoxy-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran
PubChem CID71356025
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(1R,4aS,7R,7aR)-1-methoxy-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran
SMILESCO[C@@H]1OC=C(C)[C@H]2CC[C@@H](C)[C@@H]12
InChIInChI=1S/C11H18O2/c1-7-4-5-9-8(2)6-13-11(12-3)10(7)9/h6-7,9-11H,4-5H2,1-3H3/t7-,9-,10-,11-/m1/s1
InChIKeyIGZUHQCEDUZXSS-QCNRFFRDSA-N
XLogP2.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,4aS,7R,7aR)-1-methoxy-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran with MolForge

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Related Compounds

(+)-Iridodial lactol
CID 442438
cis-trans-Nepetalactol
CID 11652906
(+)-cis,cis-Nepetalactol
CID 102063093
[(1R,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate
CID 101415775
[(1R,4aS,7S,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate
CID 163086955
[(1S,4aS,7R,7aR)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate
CID 163086956
US20230312476, Comparative Example 1
CID 148775493
US20230312476, Comparative Example 3
CID 169429089
2-(2-Isopropenyl-5-methylcyclopentylmethoxy)tetrahydropyran
CID 559128
8-Epiiridodial
CID 443334
Cyclopenta[c]pyran-1-ol, 1,4a,5,6,7,7a-hexahydro-4,7-dimethyl-
CID 3515879
(1R,4aS,7S,7aR)-7-ethyl-3-fluoro-4-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-ol
CID 170152721

Frequently Asked Questions

What is the IUPAC name of (1R,4aS,7R,7aR)-1-methoxy-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran?
The IUPAC name of (1R,4aS,7R,7aR)-1-methoxy-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran (CID 71356025) is (1R,4aS,7R,7aR)-1-methoxy-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran.
What is the SMILES notation for (1R,4aS,7R,7aR)-1-methoxy-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran?
The canonical SMILES for (1R,4aS,7R,7aR)-1-methoxy-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran is CO[C@@H]1OC=C(C)[C@H]2CC[C@@H](C)[C@@H]12.
What is the InChIKey of (1R,4aS,7R,7aR)-1-methoxy-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran?
The InChIKey is IGZUHQCEDUZXSS-QCNRFFRDSA-N. The full InChI is InChI=1S/C11H18O2/c1-7-4-5-9-8(2)6-13-11(12-3)10(7)9/h6-7,9-11H,4-5H2,1-3H3/t7-,9-,10-,11-/m1/s1.
What are the key properties of (1R,4aS,7R,7aR)-1-methoxy-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran?
(1R,4aS,7R,7aR)-1-methoxy-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran has a molecular weight of 182.26 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aS,7R,7aR)-1-methoxy-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran is sourced from PubChem (CID 71356025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).