(10S)-1'-acetyl-10-(3-chloro-4-hydroxyphenyl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,4'-piperidine]-4,8-dione

C24H22ClNO6 — CID 124875353

IUPAC(10S)-1'-acetyl-10-(3-chloro-4-hydroxyphenyl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,4'-piperidine]-4,8-dione
SMILESCC(=O)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)[C@H](c1ccc(O)c(Cl)c1)CC(=O)O3
InChIInChI=1S/C24H22ClNO6/c1-13(27)26-8-6-24(7-9-26)12-19(29)15-3-5-20-22(23(15)32-24)16(11-21(30)31-20)14-2-4-18(28)17(25)10-14/h2-5,10,16,28H,6-9,11-12H2,1H3/t16-/m0/s1
InChIKeyCAXZYYRQOLXAOR-INIZCTEOSA-N
MW455.89 g/mol
LogP3.83
Rot. Bonds1

About (10S)-1'-acetyl-10-(3-chloro-4-hydroxyphenyl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,4'-piperidine]-4,8-dione

(10S)-1'-acetyl-10-(3-chloro-4-hydroxyphenyl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,4'-piperidine]-4,8-dione (PubChem CID 124875353) has the molecular formula C24H22ClNO6 and a molecular weight of 455.89 g/mol. Its IUPAC name is (10S)-1'-acetyl-10-(3-chloro-4-hydroxyphenyl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,4'-piperidine]-4,8-dione.

Molecular Properties

Compound Name(10S)-1'-acetyl-10-(3-chloro-4-hydroxyphenyl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,4'-piperidine]-4,8-dione
PubChem CID124875353
Molecular FormulaC24H22ClNO6
Molecular Weight455.89 g/mol
Exact Mass455.11
IUPAC Name(10S)-1'-acetyl-10-(3-chloro-4-hydroxyphenyl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,4'-piperidine]-4,8-dione
SMILESCC(=O)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)[C@H](c1ccc(O)c(Cl)c1)CC(=O)O3
InChIInChI=1S/C24H22ClNO6/c1-13(27)26-8-6-24(7-9-26)12-19(29)15-3-5-20-22(23(15)32-24)16(11-21(30)31-20)14-2-4-18(28)17(25)10-14/h2-5,10,16,28H,6-9,11-12H2,1H3/t16-/m0/s1
InChIKeyCAXZYYRQOLXAOR-INIZCTEOSA-N
XLogP3.83
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.89
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10S)-1'-acetyl-10-(3-chloro-4-hydroxyphenyl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,4'-piperidine]-4,8-dione?
The IUPAC name of (10S)-1'-acetyl-10-(3-chloro-4-hydroxyphenyl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,4'-piperidine]-4,8-dione (CID 124875353) is (10S)-1'-acetyl-10-(3-chloro-4-hydroxyphenyl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,4'-piperidine]-4,8-dione.
What is the SMILES notation for (10S)-1'-acetyl-10-(3-chloro-4-hydroxyphenyl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,4'-piperidine]-4,8-dione?
The canonical SMILES for (10S)-1'-acetyl-10-(3-chloro-4-hydroxyphenyl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,4'-piperidine]-4,8-dione is CC(=O)N1CCC2(CC1)CC(=O)c1ccc3c(c1O2)[C@H](c1ccc(O)c(Cl)c1)CC(=O)O3.
What is the InChIKey of (10S)-1'-acetyl-10-(3-chloro-4-hydroxyphenyl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,4'-piperidine]-4,8-dione?
The InChIKey is CAXZYYRQOLXAOR-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22ClNO6/c1-13(27)26-8-6-24(7-9-26)12-19(29)15-3-5-20-22(23(15)32-24)16(11-21(30)31-20)14-2-4-18(28)17(25)10-14/h2-5,10,16,28H,6-9,11-12H2,1H3/t16-/m0/s1.
What are the key properties of (10S)-1'-acetyl-10-(3-chloro-4-hydroxyphenyl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,4'-piperidine]-4,8-dione?
(10S)-1'-acetyl-10-(3-chloro-4-hydroxyphenyl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,4'-piperidine]-4,8-dione has a molecular weight of 455.89 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-1'-acetyl-10-(3-chloro-4-hydroxyphenyl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,4'-piperidine]-4,8-dione is sourced from PubChem (CID 124875353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).