methyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate

C11H14O4 — CID 148550423

IUPACmethyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(=O)[C@@H]2[C@H](C)CC[C@H]12
InChIInChI=1S/C11H14O4/c1-6-3-4-7-8(10(12)14-2)5-15-11(13)9(6)7/h5-7,9H,3-4H2,1-2H3/t6-,7-,9-/m1/s1
InChIKeyDUOAOJCDEICWJX-ZXFLCMHBSA-N
MW210.23 g/mol
LogP1.26
Rot. Bonds1

About methyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate

methyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate (PubChem CID 148550423) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is methyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate
PubChem CID148550423
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namemethyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate
SMILESCOC(=O)C1=COC(=O)[C@@H]2[C@H](C)CC[C@H]12
InChIInChI=1S/C11H14O4/c1-6-3-4-7-8(10(12)14-2)5-15-11(13)9(6)7/h5-7,9H,3-4H2,1-2H3/t6-,7-,9-/m1/s1
InChIKeyDUOAOJCDEICWJX-ZXFLCMHBSA-N
XLogP1.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate with MolForge

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Related Compounds

(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
CID 58915690
(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
CID 160669218
methyl 1-[2-(dimethylamino)ethylcarbamoyloxy]-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652279
methyl 7-methyl-1-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 163046495
methyl 7-methyl-1-(pentan-3-ylcarbamoyloxy)-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652225
methyl 1-hydroxy-8-methyl-6-oxo-1,4a,5,7,8,8a-hexahydroisochromene-4-carboxylate
CID 162808028
methyl (1R,3R,4R,7S,11S)-3-methoxy-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 11746726
8-hydroxy-4-(2-hydroxyacetyl)-4a,5,6,7,8,8a-hexahydroisochromen-1-one
CID 78385767
methyl (1S,7S,11S)-2,10-dioxatricyclo[5.3.1.04,11]undec-8-ene-8-carboxylate
CID 71137427
methyl (4aS,7S,7aR)-2,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyridin-2-ium-4-carboxylate chloride
CID 10243524
(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol
CID 90101901
methyl 1-[benzyl(methyl)carbamoyl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
CID 20652336

Frequently Asked Questions

What is the IUPAC name of methyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate (CID 148550423) is methyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate is COC(=O)C1=COC(=O)[C@@H]2[C@H](C)CC[C@H]12.
What is the InChIKey of methyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate?
The InChIKey is DUOAOJCDEICWJX-ZXFLCMHBSA-N. The full InChI is InChI=1S/C11H14O4/c1-6-3-4-7-8(10(12)14-2)5-15-11(13)9(6)7/h5-7,9H,3-4H2,1-2H3/t6-,7-,9-/m1/s1.
What are the key properties of methyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate?
methyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate has a molecular weight of 210.23 g/mol, XLogP of 1.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,7R,7aR)-7-methyl-1-oxo-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 148550423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).