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

C16H20O8 — CID 10593232

IUPAC[(1R,3R,4S,4aS,7aS)-1,4-diacetyloxy-7-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H]2C(C)=CC(=O)[C@@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C16H20O8/c1-7-5-11(20)14-13(7)16(23-10(4)19)24-12(6-21-8(2)17)15(14)22-9(3)18/h5,12-16H,6H2,1-4H3/t12-,13-,14+,15-,16+/m1/s1
InChIKeyXUAQZLXFCPIFSI-LJIZCISZSA-N
MW340.33 g/mol
LogP0.53
Rot. Bonds4

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

[(1R,3R,4S,4aS,7aS)-1,4-diacetyloxy-7-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-3-yl]methyl acetate (PubChem CID 10593232) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is [(1R,3R,4S,4aS,7aS)-1,4-diacetyloxy-7-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3R,4S,4aS,7aS)-1,4-diacetyloxy-7-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-3-yl]methyl acetate
PubChem CID10593232
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name[(1R,3R,4S,4aS,7aS)-1,4-diacetyloxy-7-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-3-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H]2C(C)=CC(=O)[C@@H]2[C@@H]1OC(C)=O
InChIInChI=1S/C16H20O8/c1-7-5-11(20)14-13(7)16(23-10(4)19)24-12(6-21-8(2)17)15(14)22-9(3)18/h5,12-16H,6H2,1-4H3/t12-,13-,14+,15-,16+/m1/s1
InChIKeyXUAQZLXFCPIFSI-LJIZCISZSA-N
XLogP0.53
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(1R,3R,4S,4aS,7aS)-1,4-diacetyloxy-7-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-3-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S,4aS,7aS)-1,4-diacetyloxy-7-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-3-yl]methyl acetate?
The IUPAC name of [(1R,3R,4S,4aS,7aS)-1,4-diacetyloxy-7-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-3-yl]methyl acetate (CID 10593232) is [(1R,3R,4S,4aS,7aS)-1,4-diacetyloxy-7-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-3-yl]methyl acetate.
What is the SMILES notation for [(1R,3R,4S,4aS,7aS)-1,4-diacetyloxy-7-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-3-yl]methyl acetate?
The canonical SMILES for [(1R,3R,4S,4aS,7aS)-1,4-diacetyloxy-7-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-3-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@@H]2C(C)=CC(=O)[C@@H]2[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,3R,4S,4aS,7aS)-1,4-diacetyloxy-7-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-3-yl]methyl acetate?
The InChIKey is XUAQZLXFCPIFSI-LJIZCISZSA-N. The full InChI is InChI=1S/C16H20O8/c1-7-5-11(20)14-13(7)16(23-10(4)19)24-12(6-21-8(2)17)15(14)22-9(3)18/h5,12-16H,6H2,1-4H3/t12-,13-,14+,15-,16+/m1/s1.
What are the key properties of [(1R,3R,4S,4aS,7aS)-1,4-diacetyloxy-7-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-3-yl]methyl acetate?
[(1R,3R,4S,4aS,7aS)-1,4-diacetyloxy-7-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-3-yl]methyl acetate has a molecular weight of 340.33 g/mol, XLogP of 0.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S,4aS,7aS)-1,4-diacetyloxy-7-methyl-5-oxo-3,4,4a,7a-tetrahydro-1H-cyclopenta[c]pyran-3-yl]methyl acetate is sourced from PubChem (CID 10593232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).