(4R,4aS,12bS)-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C25H27NO3 — CID 68541638

IUPAC(4R,4aS,12bS)-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESO=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc5c4[C@@]2(CCN3)C1O5
InChIInChI=1S/C25H27NO3/c27-19-11-12-25(28-15-5-8-17-6-2-1-3-7-17)21-16-18-9-4-10-20-22(18)24(25,13-14-26-21)23(19)29-20/h1-4,6-7,9-10,21,23,26H,5,8,11-16H2/t21-,23?,24+,25-/m1/s1
InChIKeyLHXRRCLMUIHDCC-DVAINZFESA-N
MW389.50 g/mol
LogP3.35
Rot. Bonds5

About (4R,4aS,12bS)-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aS,12bS)-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 68541638) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (4R,4aS,12bS)-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aS,12bS)-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID68541638
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name(4R,4aS,12bS)-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESO=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc5c4[C@@]2(CCN3)C1O5
InChIInChI=1S/C25H27NO3/c27-19-11-12-25(28-15-5-8-17-6-2-1-3-7-17)21-16-18-9-4-10-20-22(18)24(25,13-14-26-21)23(19)29-20/h1-4,6-7,9-10,21,23,26H,5,8,11-16H2/t21-,23?,24+,25-/m1/s1
InChIKeyLHXRRCLMUIHDCC-DVAINZFESA-N
XLogP3.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4R,4aS,12bS)-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Related Compounds

(4R,4aS,12bS)-9-methoxy-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68535835
(1R,9R)-10-(3-phenylpropoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 90011042
(4R,4aS,7aR,12bS)-3-ethyl-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68537497
(7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 122630009
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 68537332
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrochloride
CID 68540912
(4R,4aS,7aR,12bS)-9-methoxy-4a-(3-phenylpropoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68541538
(3R,4aS,12bS)-3-(cyclopropylmethyl)-9-methoxy-3-methyl-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 10394028
(1R,5S,6R,14S)-6-[ethyl(prop-2-enyl)amino]-11-hydroxy-14-methyl-5-(3-phenylpropoxy)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 130291614
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-3-oxido-4a-(3-phenylpropoxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;but-2-yne
CID 159707520
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5497189
(4aR,7aS,12bR)-4a-hydroxy-9-methoxy-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59270417

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,12bS)-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aS,12bS)-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 68541638) is (4R,4aS,12bS)-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aS,12bS)-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aS,12bS)-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc5c4[C@@]2(CCN3)C1O5.
What is the InChIKey of (4R,4aS,12bS)-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is LHXRRCLMUIHDCC-DVAINZFESA-N. The full InChI is InChI=1S/C25H27NO3/c27-19-11-12-25(28-15-5-8-17-6-2-1-3-7-17)21-16-18-9-4-10-20-22(18)24(25,13-14-26-21)23(19)29-20/h1-4,6-7,9-10,21,23,26H,5,8,11-16H2/t21-,23?,24+,25-/m1/s1.
What are the key properties of (4R,4aS,12bS)-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aS,12bS)-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 389.50 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,12bS)-4a-(3-phenylpropoxy)-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 68541638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).