(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

C29H33NO4 — CID 68541538

IUPAC(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
SMILESC=CCN1CC[C@]23c4c5ccc(OC)c4O[C@H]2C(=O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5
InChIInChI=1S/C29H33NO4/c1-3-16-30-17-15-28-25-21-11-12-23(32-2)26(25)34-27(28)22(31)13-14-29(28,24(30)19-21)33-18-7-10-20-8-5-4-6-9-20/h3-6,8-9,11-12,24,27H,1,7,10,13-19H2,2H3/t24-,27+,28+,29-/m1/s1
InChIKeyOHBNWKCOBHLMDC-ZLPBPMGLSA-N
MW459.59 g/mol
LogP4.26
Rot. Bonds8

About (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

(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 (PubChem CID 68541538) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID68541538
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name(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
SMILESC=CCN1CC[C@]23c4c5ccc(OC)c4O[C@H]2C(=O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5
InChIInChI=1S/C29H33NO4/c1-3-16-30-17-15-28-25-21-11-12-23(32-2)26(25)34-27(28)22(31)13-14-29(28,24(30)19-21)33-18-7-10-20-8-5-4-6-9-20/h3-6,8-9,11-12,24,27H,1,7,10,13-19H2,2H3/t24-,27+,28+,29-/m1/s1
InChIKeyOHBNWKCOBHLMDC-ZLPBPMGLSA-N
XLogP4.26
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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)-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
(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
(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
[(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 126968595
(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
(4R,4aS,12bS)-4a-hydroxy-9-methoxy-3-(2-phenylethyl)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 69301035
(4aS,7aR,12bS)-9-[2-[[(4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]ethoxy]-4a-hydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118480163
(4S,4aR,7aS)-3-benzyl-4a-hydroxy-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126538723
(4R,4aS,7aR,12bS)-4a-hydroxy-3-prop-2-enyl-9-trimethylsilyloxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 163323129
(4aS,7aR,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59432855

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1CC[C@]23c4c5ccc(OC)c4O[C@H]2C(=O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5.
What is the InChIKey of (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?
The InChIKey is OHBNWKCOBHLMDC-ZLPBPMGLSA-N. The full InChI is InChI=1S/C29H33NO4/c1-3-16-30-17-15-28-25-21-11-12-23(32-2)26(25)34-27(28)22(31)13-14-29(28,24(30)19-21)33-18-7-10-20-8-5-4-6-9-20/h3-6,8-9,11-12,24,27H,1,7,10,13-19H2,2H3/t24-,27+,28+,29-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 459.59 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 68541538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).