ethyl 2-[(3S,4S)-2-oxo-3-[(1R)-3-oxocyclopentyl]-3,4-dihydrochromen-4-yl]acetate

C36H40O10 — CID 139186777

IUPACethyl 2-[(3S,4S)-2-oxo-3-[(1R)-3-oxocyclopentyl]-3,4-dihydrochromen-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1c2ccccc2OC(=O)[C@H]1[C@@H]1CCC(=O)C1.CCOC(=O)C[C@@H]1c2ccccc2OC(=O)[C@H]1[C@@H]1CCC(=O)C1
InChIInChI=1S/2C18H20O5/c2*1-2-22-16(20)10-14-13-5-3-4-6-15(13)23-18(21)17(14)11-7-8-12(19)9-11/h2*3-6,11,14,17H,2,7-10H2,1H3/t2*11-,14-,17+/m11/s1
InChIKeyPIHZOHTZUNMWNV-PDTQXSGTSA-N
MW632.71 g/mol
LogP5.26
Rot. Bonds8

About ethyl 2-[(3S,4S)-2-oxo-3-[(1R)-3-oxocyclopentyl]-3,4-dihydrochromen-4-yl]acetate

ethyl 2-[(3S,4S)-2-oxo-3-[(1R)-3-oxocyclopentyl]-3,4-dihydrochromen-4-yl]acetate (PubChem CID 139186777) has the molecular formula C36H40O10 and a molecular weight of 632.71 g/mol. Its IUPAC name is ethyl 2-[(3S,4S)-2-oxo-3-[(1R)-3-oxocyclopentyl]-3,4-dihydrochromen-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S,4S)-2-oxo-3-[(1R)-3-oxocyclopentyl]-3,4-dihydrochromen-4-yl]acetate
PubChem CID139186777
Molecular FormulaC36H40O10
Molecular Weight632.71 g/mol
Exact Mass632.26
IUPAC Nameethyl 2-[(3S,4S)-2-oxo-3-[(1R)-3-oxocyclopentyl]-3,4-dihydrochromen-4-yl]acetate
SMILESCCOC(=O)C[C@@H]1c2ccccc2OC(=O)[C@H]1[C@@H]1CCC(=O)C1.CCOC(=O)C[C@@H]1c2ccccc2OC(=O)[C@H]1[C@@H]1CCC(=O)C1
InChIInChI=1S/2C18H20O5/c2*1-2-22-16(20)10-14-13-5-3-4-6-15(13)23-18(21)17(14)11-7-8-12(19)9-11/h2*3-6,11,14,17H,2,7-10H2,1H3/t2*11-,14-,17+/m11/s1
InChIKeyPIHZOHTZUNMWNV-PDTQXSGTSA-N
XLogP5.26
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.71
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3S,4S)-2-oxo-3-[(1R)-3-oxocyclopentyl]-3,4-dihydrochromen-4-yl]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 ethyl 2-[(3S,4S)-2-oxo-3-[(1R)-3-oxocyclopentyl]-3,4-dihydrochromen-4-yl]acetate?
The IUPAC name of ethyl 2-[(3S,4S)-2-oxo-3-[(1R)-3-oxocyclopentyl]-3,4-dihydrochromen-4-yl]acetate (CID 139186777) is ethyl 2-[(3S,4S)-2-oxo-3-[(1R)-3-oxocyclopentyl]-3,4-dihydrochromen-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S,4S)-2-oxo-3-[(1R)-3-oxocyclopentyl]-3,4-dihydrochromen-4-yl]acetate?
The canonical SMILES for ethyl 2-[(3S,4S)-2-oxo-3-[(1R)-3-oxocyclopentyl]-3,4-dihydrochromen-4-yl]acetate is CCOC(=O)C[C@@H]1c2ccccc2OC(=O)[C@H]1[C@@H]1CCC(=O)C1.CCOC(=O)C[C@@H]1c2ccccc2OC(=O)[C@H]1[C@@H]1CCC(=O)C1.
What is the InChIKey of ethyl 2-[(3S,4S)-2-oxo-3-[(1R)-3-oxocyclopentyl]-3,4-dihydrochromen-4-yl]acetate?
The InChIKey is PIHZOHTZUNMWNV-PDTQXSGTSA-N. The full InChI is InChI=1S/2C18H20O5/c2*1-2-22-16(20)10-14-13-5-3-4-6-15(13)23-18(21)17(14)11-7-8-12(19)9-11/h2*3-6,11,14,17H,2,7-10H2,1H3/t2*11-,14-,17+/m11/s1.
What are the key properties of ethyl 2-[(3S,4S)-2-oxo-3-[(1R)-3-oxocyclopentyl]-3,4-dihydrochromen-4-yl]acetate?
ethyl 2-[(3S,4S)-2-oxo-3-[(1R)-3-oxocyclopentyl]-3,4-dihydrochromen-4-yl]acetate has a molecular weight of 632.71 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S,4S)-2-oxo-3-[(1R)-3-oxocyclopentyl]-3,4-dihydrochromen-4-yl]acetate is sourced from PubChem (CID 139186777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).