(3S,4R,4aR,7aR)-6-methoxy-3,4,6-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one

C12H20O3 — CID 134989581

IUPAC(3S,4R,4aR,7aR)-6-methoxy-3,4,6-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one
SMILESCOC1(C)C[C@@H]2[C@@H](C)[C@H](C)OC(=O)[C@@H]2C1
InChIInChI=1S/C12H20O3/c1-7-8(2)15-11(13)10-6-12(3,14-4)5-9(7)10/h7-10H,5-6H2,1-4H3/t7-,8-,9+,10+,12?/m0/s1
InChIKeyXKYVWJOKTZEWFF-WWIPMSHBSA-N
MW212.29 g/mol
LogP2.00
Rot. Bonds1

About (3S,4R,4aR,7aR)-6-methoxy-3,4,6-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one

(3S,4R,4aR,7aR)-6-methoxy-3,4,6-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one (PubChem CID 134989581) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3S,4R,4aR,7aR)-6-methoxy-3,4,6-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name(3S,4R,4aR,7aR)-6-methoxy-3,4,6-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one
PubChem CID134989581
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3S,4R,4aR,7aR)-6-methoxy-3,4,6-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one
SMILESCOC1(C)C[C@@H]2[C@@H](C)[C@H](C)OC(=O)[C@@H]2C1
InChIInChI=1S/C12H20O3/c1-7-8(2)15-11(13)10-6-12(3,14-4)5-9(7)10/h7-10H,5-6H2,1-4H3/t7-,8-,9+,10+,12?/m0/s1
InChIKeyXKYVWJOKTZEWFF-WWIPMSHBSA-N
XLogP2.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,4R,4aR,7aR)-6-methoxy-3,4,6-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one with MolForge

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Related Compounds

Scabrol A
CID 71458435
Isopatriscabrol
CID 11019883
Patriscabrol
CID 11074397
(4aR,6R,7S,7aR)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-3H-cyclopenta[c]pyran-1-one
CID 155548961
(4aR,6S,7R,7aR)-6-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 44566204
(4aR,5R,7S,7aR)-5-hydroxy-7-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-3-one
CID 118714807
Isoboonein
CID 10899112
Boonein
CID 17747980
(4aR,7S,7aR)-7-hydroxy-7-methyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
CID 44205527
Jioglutolide
CID 101260546
methyl (4S,4aR,5S,7R,7aS)-7-acetyloxy-5-hydroxy-7-methyl-1-oxo-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 162645188
(4R,6S,7S)-6,7-dihydroxy-4,7-dimethyl-1,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-3-one
CID 5315212

Frequently Asked Questions

What is the IUPAC name of (3S,4R,4aR,7aR)-6-methoxy-3,4,6-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one?
The IUPAC name of (3S,4R,4aR,7aR)-6-methoxy-3,4,6-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one (CID 134989581) is (3S,4R,4aR,7aR)-6-methoxy-3,4,6-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one.
What is the SMILES notation for (3S,4R,4aR,7aR)-6-methoxy-3,4,6-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one?
The canonical SMILES for (3S,4R,4aR,7aR)-6-methoxy-3,4,6-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one is COC1(C)C[C@@H]2[C@@H](C)[C@H](C)OC(=O)[C@@H]2C1.
What is the InChIKey of (3S,4R,4aR,7aR)-6-methoxy-3,4,6-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one?
The InChIKey is XKYVWJOKTZEWFF-WWIPMSHBSA-N. The full InChI is InChI=1S/C12H20O3/c1-7-8(2)15-11(13)10-6-12(3,14-4)5-9(7)10/h7-10H,5-6H2,1-4H3/t7-,8-,9+,10+,12?/m0/s1.
What are the key properties of (3S,4R,4aR,7aR)-6-methoxy-3,4,6-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one?
(3S,4R,4aR,7aR)-6-methoxy-3,4,6-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one has a molecular weight of 212.29 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,4aR,7aR)-6-methoxy-3,4,6-trimethyl-3,4,4a,5,7,7a-hexahydrocyclopenta[c]pyran-1-one is sourced from PubChem (CID 134989581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).