(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline

C36H39NO3 — CID 86621731

IUPAC(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESC(=Cc1ccccc1)CO[C@@]12CCC[C@@H]3Oc4c(OCc5ccccc5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C36H39NO3/c1-3-9-26(10-4-1)13-8-22-39-36-19-7-14-32-35(36)20-21-37(24-27-15-16-27)31(36)23-29-17-18-30(34(40-32)33(29)35)38-25-28-11-5-2-6-12-28/h1-6,8-13,17-18,27,31-32H,7,14-16,19-25H2/t31-,32+,35-,36-/m1/s1
InChIKeyKIECQBYKPKHOJT-IKGCPKSMSA-N
MW533.71 g/mol
LogP6.96
Rot. Bonds9

About (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline

(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline (PubChem CID 86621731) has the molecular formula C36H39NO3 and a molecular weight of 533.71 g/mol. Its IUPAC name is (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline.

Molecular Properties

Compound Name(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
PubChem CID86621731
Molecular FormulaC36H39NO3
Molecular Weight533.71 g/mol
Exact Mass533.29
IUPAC Name(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
SMILESC(=Cc1ccccc1)CO[C@@]12CCC[C@@H]3Oc4c(OCc5ccccc5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIInChI=1S/C36H39NO3/c1-3-9-26(10-4-1)13-8-22-39-36-19-7-14-32-35(36)20-21-37(24-27-15-16-27)31(36)23-29-17-18-30(34(40-32)33(29)35)38-25-28-11-5-2-6-12-28/h1-6,8-13,17-18,27,31-32H,7,14-16,19-25H2/t31-,32+,35-,36-/m1/s1
InChIKeyKIECQBYKPKHOJT-IKGCPKSMSA-N
XLogP6.96
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline with MolForge

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Related Compounds

(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methoxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 68812409
(4aS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59129729
(4aR,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 146648848
3-[[(4R,7aS,12bS)-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl]oxy]propane-1,2-diol
CID 69094609
1-[(1S,2R,6S,14S,15S,16R)-5-(cyclopropylmethyl)-15-methoxy-11-phenylmethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 166672854
(4R,4aS,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68814116
1-[(1R,2S,6R,14R,15R)-5-(cyclopropylmethyl)-15-methoxy-11-phenylmethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 151048922
(4R,4aS,7aS,12bS)-3-cyclopropyl-11-methyl-9-phenylmethoxy-4a-prop-2-enoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 140529378
(4R,4aR,12bS)-3-methyl-9-phenylmethoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 20833992
(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
(4S,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one
CID 15969474
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-phenylprop-2-enoate
CID 25257431

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The IUPAC name of (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline (CID 86621731) is (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline.
What is the SMILES notation for (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The canonical SMILES for (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline is C(=Cc1ccccc1)CO[C@@]12CCC[C@@H]3Oc4c(OCc5ccccc5)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5.
What is the InChIKey of (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
The InChIKey is KIECQBYKPKHOJT-IKGCPKSMSA-N. The full InChI is InChI=1S/C36H39NO3/c1-3-9-26(10-4-1)13-8-22-39-36-19-7-14-32-35(36)20-21-37(24-27-15-16-27)31(36)23-29-17-18-30(34(40-32)33(29)35)38-25-28-11-5-2-6-12-28/h1-6,8-13,17-18,27,31-32H,7,14-16,19-25H2/t31-,32+,35-,36-/m1/s1.
What are the key properties of (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline?
(4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline has a molecular weight of 533.71 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS,12bS)-3-(cyclopropylmethyl)-9-phenylmethoxy-4a-(3-phenylprop-2-enoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline is sourced from PubChem (CID 86621731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).