7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-ethylchromen-2-one

C22H27NO5 — CID 11875615

IUPAC7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12
InChIInChI=1S/C22H27NO5/c1-2-15-11-21(25)28-19-12-17(6-7-18(15)19)27-14-20(24)23-10-9-22(26)8-4-3-5-16(22)13-23/h6-7,11-12,16,26H,2-5,8-10,13-14H2,1H3/t16-,22-/m0/s1
InChIKeyHMODSEUUTCJCOO-AOMKIAJQSA-N
MW385.46 g/mol
LogP2.89
Rot. Bonds4

About 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-ethylchromen-2-one

7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-ethylchromen-2-one (PubChem CID 11875615) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-ethylchromen-2-one.

Molecular Properties

Compound Name7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-ethylchromen-2-one
PubChem CID11875615
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-ethylchromen-2-one
SMILESCCc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12
InChIInChI=1S/C22H27NO5/c1-2-15-11-21(25)28-19-12-17(6-7-18(15)19)27-14-20(24)23-10-9-22(26)8-4-3-5-16(22)13-23/h6-7,11-12,16,26H,2-5,8-10,13-14H2,1H3/t16-,22-/m0/s1
InChIKeyHMODSEUUTCJCOO-AOMKIAJQSA-N
XLogP2.89
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-ethylchromen-2-one?
The IUPAC name of 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-ethylchromen-2-one (CID 11875615) is 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-ethylchromen-2-one.
What is the SMILES notation for 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-ethylchromen-2-one?
The canonical SMILES for 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-ethylchromen-2-one is CCc1cc(=O)oc2cc(OCC(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)ccc12.
What is the InChIKey of 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-ethylchromen-2-one?
The InChIKey is HMODSEUUTCJCOO-AOMKIAJQSA-N. The full InChI is InChI=1S/C22H27NO5/c1-2-15-11-21(25)28-19-12-17(6-7-18(15)19)27-14-20(24)23-10-9-22(26)8-4-3-5-16(22)13-23/h6-7,11-12,16,26H,2-5,8-10,13-14H2,1H3/t16-,22-/m0/s1.
What are the key properties of 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-ethylchromen-2-one?
7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-ethylchromen-2-one has a molecular weight of 385.46 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethoxy]-4-ethylchromen-2-one is sourced from PubChem (CID 11875615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).