(4R,4aR,12bS)-4,4a,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,7-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

C18H21NO3 — CID 59666542

IUPAC(4R,4aR,12bS)-4,4a,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,7-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILES[2H]OC1C=C[C@]2([2H])[C@@]34CCN(C)[C@]2([2H])C([2H])([2H])c2c([2H])c([2H])c(OC)c(c23)OC14[2H]
InChIInChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13?,17?,18-/m0/s1/i3D,6D,9D2,11D,12D,17D,20D
InChIKeyOROGSEYTTFOCAN-AOFRZONGSA-N
MW307.42 g/mol
LogP1.50
Rot. Bonds2

About (4R,4aR,12bS)-4,4a,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,7-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

(4R,4aR,12bS)-4,4a,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,7-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 59666542) has the molecular formula C18H21NO3 and a molecular weight of 307.42 g/mol. Its IUPAC name is (4R,4aR,12bS)-4,4a,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,7-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(4R,4aR,12bS)-4,4a,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,7-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID59666542
Molecular FormulaC18H21NO3
Molecular Weight307.42 g/mol
Exact Mass307.20
IUPAC Name(4R,4aR,12bS)-4,4a,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,7-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILES[2H]OC1C=C[C@]2([2H])[C@@]34CCN(C)[C@]2([2H])C([2H])([2H])c2c([2H])c([2H])c(OC)c(c23)OC14[2H]
InChIInChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13?,17?,18-/m0/s1/i3D,6D,9D2,11D,12D,17D,20D
InChIKeyOROGSEYTTFOCAN-AOFRZONGSA-N
XLogP1.50
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,12bS)-4,4a,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,7-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (4R,4aR,12bS)-4,4a,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,7-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 59666542) is (4R,4aR,12bS)-4,4a,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,7-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (4R,4aR,12bS)-4,4a,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,7-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (4R,4aR,12bS)-4,4a,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,7-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is [2H]OC1C=C[C@]2([2H])[C@@]34CCN(C)[C@]2([2H])C([2H])([2H])c2c([2H])c([2H])c(OC)c(c23)OC14[2H].
What is the InChIKey of (4R,4aR,12bS)-4,4a,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,7-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is OROGSEYTTFOCAN-AOFRZONGSA-N. The full InChI is InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13?,17?,18-/m0/s1/i3D,6D,9D2,11D,12D,17D,20D.
What are the key properties of (4R,4aR,12bS)-4,4a,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,7-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline?
(4R,4aR,12bS)-4,4a,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,7-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 307.42 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,12bS)-4,4a,7a,10,11,13,13-heptadeuterio-7-deuteriooxy-9-methoxy-3-methyl-2,7-dihydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 59666542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).