[(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate

C11H16O4 — CID 117070388

IUPAC[(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate
SMILESCC(=O)OC1OC(=O)C[C@@H]2CC[C@@H](C)[C@H]12
InChIInChI=1S/C11H16O4/c1-6-3-4-8-5-9(13)15-11(10(6)8)14-7(2)12/h6,8,10-11H,3-5H2,1-2H3/t6-,8+,10+,11?/m1/s1
InChIKeySRCCTASIBNBMPD-SGVDYLPASA-N
MW212.24 g/mol
LogP1.48
Rot. Bonds1

About [(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate

[(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate (PubChem CID 117070388) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is [(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate.

Molecular Properties

Compound Name[(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate
PubChem CID117070388
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name[(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate
SMILESCC(=O)OC1OC(=O)C[C@@H]2CC[C@@H](C)[C@H]12
InChIInChI=1S/C11H16O4/c1-6-3-4-8-5-9(13)15-11(10(6)8)14-7(2)12/h6,8,10-11H,3-5H2,1-2H3/t6-,8+,10+,11?/m1/s1
InChIKeySRCCTASIBNBMPD-SGVDYLPASA-N
XLogP1.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate
CID 3086252
[(1R,4aR,7S,7aS)-4,7-dimethyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-yl] acetate
CID 11413165
[(3aS,5R,6R,6aR)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10890066
[(3aR,5R,6S,6aS)-6-acetyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] acetate
CID 10354358
[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
CID 59933265
[(4R,5S,8S)-5-methyl-2-oxo-8-[(2R)-1-oxopropan-2-yl]oxocan-4-yl] acetate
CID 135596662
[(4R,5S,8S)-8-[(2R)-1-hydroxypropan-2-yl]-5-methyl-2-oxooxocan-4-yl] acetate
CID 11459574
(12,20-diacetyloxy-3,5,8,11,13,16,19,21,24-nonamethyl-2,10,18-trioxo-1,9,17-trioxacyclotetracos-4-yl) acetate
CID 10818360
[(2S,3S,4R,5S)-4,5,6-triacetyloxy-2-cyclopropyloxan-3-yl] acetate
CID 162462670
[(2R,3R,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
CID 139116728
5-acetyl-4-methyloxolan-2-one
CID 14713998
[(2R,3R)-3-methyl-5-oxooxolan-2-yl]methyl acetate
CID 100952681

Frequently Asked Questions

What is the IUPAC name of [(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate?
The IUPAC name of [(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate (CID 117070388) is [(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate.
What is the SMILES notation for [(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate?
The canonical SMILES for [(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate is CC(=O)OC1OC(=O)C[C@@H]2CC[C@@H](C)[C@H]12.
What is the InChIKey of [(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate?
The InChIKey is SRCCTASIBNBMPD-SGVDYLPASA-N. The full InChI is InChI=1S/C11H16O4/c1-6-3-4-8-5-9(13)15-11(10(6)8)14-7(2)12/h6,8,10-11H,3-5H2,1-2H3/t6-,8+,10+,11?/m1/s1.
What are the key properties of [(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate?
[(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate has a molecular weight of 212.24 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7R,7aS)-7-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyran-1-yl] acetate is sourced from PubChem (CID 117070388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).