ethyl (3aS,9aR)-7-bromo-9-oxo-3a,9a-dihydro-1H-cyclopenta[b]chromene-3-carboxylate

C15H13BrO4 — CID 70694599

IUPACethyl (3aS,9aR)-7-bromo-9-oxo-3a,9a-dihydro-1H-cyclopenta[b]chromene-3-carboxylate
SMILESCCOC(=O)C1=CC[C@H]2C(=O)c3cc(Br)ccc3O[C@H]12
InChIInChI=1S/C15H13BrO4/c1-2-19-15(18)10-5-4-9-13(17)11-7-8(16)3-6-12(11)20-14(9)10/h3,5-7,9,14H,2,4H2,1H3/t9-,14-/m0/s1
InChIKeyNCRYEPWNXPETGM-XPTSAGLGSA-N
MW337.17 g/mol
LogP2.90
Rot. Bonds2

About ethyl (3aS,9aR)-7-bromo-9-oxo-3a,9a-dihydro-1H-cyclopenta[b]chromene-3-carboxylate

ethyl (3aS,9aR)-7-bromo-9-oxo-3a,9a-dihydro-1H-cyclopenta[b]chromene-3-carboxylate (PubChem CID 70694599) has the molecular formula C15H13BrO4 and a molecular weight of 337.17 g/mol. Its IUPAC name is ethyl (3aS,9aR)-7-bromo-9-oxo-3a,9a-dihydro-1H-cyclopenta[b]chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,9aR)-7-bromo-9-oxo-3a,9a-dihydro-1H-cyclopenta[b]chromene-3-carboxylate
PubChem CID70694599
Molecular FormulaC15H13BrO4
Molecular Weight337.17 g/mol
Exact Mass336.00
IUPAC Nameethyl (3aS,9aR)-7-bromo-9-oxo-3a,9a-dihydro-1H-cyclopenta[b]chromene-3-carboxylate
SMILESCCOC(=O)C1=CC[C@H]2C(=O)c3cc(Br)ccc3O[C@H]12
InChIInChI=1S/C15H13BrO4/c1-2-19-15(18)10-5-4-9-13(17)11-7-8(16)3-6-12(11)20-14(9)10/h3,5-7,9,14H,2,4H2,1H3/t9-,14-/m0/s1
InChIKeyNCRYEPWNXPETGM-XPTSAGLGSA-N
XLogP2.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,9aR)-7-bromo-9-oxo-3a,9a-dihydro-1H-cyclopenta[b]chromene-3-carboxylate?
The IUPAC name of ethyl (3aS,9aR)-7-bromo-9-oxo-3a,9a-dihydro-1H-cyclopenta[b]chromene-3-carboxylate (CID 70694599) is ethyl (3aS,9aR)-7-bromo-9-oxo-3a,9a-dihydro-1H-cyclopenta[b]chromene-3-carboxylate.
What is the SMILES notation for ethyl (3aS,9aR)-7-bromo-9-oxo-3a,9a-dihydro-1H-cyclopenta[b]chromene-3-carboxylate?
The canonical SMILES for ethyl (3aS,9aR)-7-bromo-9-oxo-3a,9a-dihydro-1H-cyclopenta[b]chromene-3-carboxylate is CCOC(=O)C1=CC[C@H]2C(=O)c3cc(Br)ccc3O[C@H]12.
What is the InChIKey of ethyl (3aS,9aR)-7-bromo-9-oxo-3a,9a-dihydro-1H-cyclopenta[b]chromene-3-carboxylate?
The InChIKey is NCRYEPWNXPETGM-XPTSAGLGSA-N. The full InChI is InChI=1S/C15H13BrO4/c1-2-19-15(18)10-5-4-9-13(17)11-7-8(16)3-6-12(11)20-14(9)10/h3,5-7,9,14H,2,4H2,1H3/t9-,14-/m0/s1.
What are the key properties of ethyl (3aS,9aR)-7-bromo-9-oxo-3a,9a-dihydro-1H-cyclopenta[b]chromene-3-carboxylate?
ethyl (3aS,9aR)-7-bromo-9-oxo-3a,9a-dihydro-1H-cyclopenta[b]chromene-3-carboxylate has a molecular weight of 337.17 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,9aR)-7-bromo-9-oxo-3a,9a-dihydro-1H-cyclopenta[b]chromene-3-carboxylate is sourced from PubChem (CID 70694599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).