[(7aR,12bS)-4a-acetyloxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate

C23H29NO6 — CID 139442001

IUPAC[(7aR,12bS)-4a-acetyloxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate
SMILESCOc1ccc(C)c2c1O[C@H]1C(OC(C)=O)=CCC3(OC(C)=O)C(C)N(C)CC[C@]213
InChIInChI=1S/C23H29NO6/c1-13-7-8-17(27-6)20-19(13)22-11-12-24(5)14(2)23(22,30-16(4)26)10-9-18(21(22)29-20)28-15(3)25/h7-9,14,21H,10-12H2,1-6H3/t14?,21-,22-,23?/m0/s1
InChIKeyQOOPCEAVALDZHJ-CVRONBDISA-N
MW415.49 g/mol
LogP2.88
Rot. Bonds3

About [(7aR,12bS)-4a-acetyloxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate

[(7aR,12bS)-4a-acetyloxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate (PubChem CID 139442001) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(7aR,12bS)-4a-acetyloxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate.

Molecular Properties

Compound Name[(7aR,12bS)-4a-acetyloxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate
PubChem CID139442001
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Name[(7aR,12bS)-4a-acetyloxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate
SMILESCOc1ccc(C)c2c1O[C@H]1C(OC(C)=O)=CCC3(OC(C)=O)C(C)N(C)CC[C@]213
InChIInChI=1S/C23H29NO6/c1-13-7-8-17(27-6)20-19(13)22-11-12-24(5)14(2)23(22,30-16(4)26)10-9-18(21(22)29-20)28-15(3)25/h7-9,14,21H,10-12H2,1-6H3/t14?,21-,22-,23?/m0/s1
InChIKeyQOOPCEAVALDZHJ-CVRONBDISA-N
XLogP2.88
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(7aR,12bS)-4a-acetyloxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7aR,12bS)-4a-acetyloxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate?
The IUPAC name of [(7aR,12bS)-4a-acetyloxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate (CID 139442001) is [(7aR,12bS)-4a-acetyloxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate.
What is the SMILES notation for [(7aR,12bS)-4a-acetyloxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate?
The canonical SMILES for [(7aR,12bS)-4a-acetyloxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate is COc1ccc(C)c2c1O[C@H]1C(OC(C)=O)=CCC3(OC(C)=O)C(C)N(C)CC[C@]213.
What is the InChIKey of [(7aR,12bS)-4a-acetyloxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate?
The InChIKey is QOOPCEAVALDZHJ-CVRONBDISA-N. The full InChI is InChI=1S/C23H29NO6/c1-13-7-8-17(27-6)20-19(13)22-11-12-24(5)14(2)23(22,30-16(4)26)10-9-18(21(22)29-20)28-15(3)25/h7-9,14,21H,10-12H2,1-6H3/t14?,21-,22-,23?/m0/s1.
What are the key properties of [(7aR,12bS)-4a-acetyloxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate?
[(7aR,12bS)-4a-acetyloxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate has a molecular weight of 415.49 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7aR,12bS)-4a-acetyloxy-9-methoxy-3,4,12-trimethyl-2,4,5,7a-tetrahydro-1H-[1]benzofuro[3,2-e]isoquinolin-7-yl] acetate is sourced from PubChem (CID 139442001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).