(6-acetyloxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,1'-cyclopentane]-5-yl) acetate

C21H27NO4 — CID 3047239

IUPAC(6-acetyloxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,1'-cyclopentane]-5-yl) acetate
SMILESCC(=O)Oc1cc2c3c(c1OC(C)=O)C1(CCCC1)CCC3N(C)CC2
InChIInChI=1S/C21H27NO4/c1-13(23)25-17-12-15-7-11-22(3)16-6-10-21(8-4-5-9-21)19(18(15)16)20(17)26-14(2)24/h12,16H,4-11H2,1-3H3
InChIKeySPJIFLQNUDDSSP-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.67
Rot. Bonds2

About (6-acetyloxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,1'-cyclopentane]-5-yl) acetate

(6-acetyloxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,1'-cyclopentane]-5-yl) acetate (PubChem CID 3047239) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (6-acetyloxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,1'-cyclopentane]-5-yl) acetate.

Molecular Properties

Compound Name(6-acetyloxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,1'-cyclopentane]-5-yl) acetate
PubChem CID3047239
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(6-acetyloxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,1'-cyclopentane]-5-yl) acetate
SMILESCC(=O)Oc1cc2c3c(c1OC(C)=O)C1(CCCC1)CCC3N(C)CC2
InChIInChI=1S/C21H27NO4/c1-13(23)25-17-12-15-7-11-22(3)16-6-10-21(8-4-5-9-21)19(18(15)16)20(17)26-14(2)24/h12,16H,4-11H2,1-3H3
InChIKeySPJIFLQNUDDSSP-UHFFFAOYSA-N
XLogP3.67
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (6-acetyloxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,1'-cyclopentane]-5-yl) acetate?
The IUPAC name of (6-acetyloxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,1'-cyclopentane]-5-yl) acetate (CID 3047239) is (6-acetyloxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,1'-cyclopentane]-5-yl) acetate.
What is the SMILES notation for (6-acetyloxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,1'-cyclopentane]-5-yl) acetate?
The canonical SMILES for (6-acetyloxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,1'-cyclopentane]-5-yl) acetate is CC(=O)Oc1cc2c3c(c1OC(C)=O)C1(CCCC1)CCC3N(C)CC2.
What is the InChIKey of (6-acetyloxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,1'-cyclopentane]-5-yl) acetate?
The InChIKey is SPJIFLQNUDDSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-13(23)25-17-12-15-7-11-22(3)16-6-10-21(8-4-5-9-21)19(18(15)16)20(17)26-14(2)24/h12,16H,4-11H2,1-3H3.
What are the key properties of (6-acetyloxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,1'-cyclopentane]-5-yl) acetate?
(6-acetyloxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,1'-cyclopentane]-5-yl) acetate has a molecular weight of 357.45 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-acetyloxy-1-methylspiro[3,8,9,9a-tetrahydro-2H-benzo[de]quinoline-7,1'-cyclopentane]-5-yl) acetate is sourced from PubChem (CID 3047239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).