[9-(hydroxymethyl)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-3-phenylprop-2-enoate

C27H27NO4 — CID 58091688

IUPAC[9-(hydroxymethyl)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-3-phenylprop-2-enoate
SMILESCN1CCC23c4c5ccc(CO)c4OC2C(OC(=O)/C=C/c2ccccc2)=CCC3C1C5
InChIInChI=1S/C27H27NO4/c1-28-14-13-27-20-10-11-22(31-23(30)12-7-17-5-3-2-4-6-17)26(27)32-25-19(16-29)9-8-18(24(25)27)15-21(20)28/h2-9,11-12,20-21,26,29H,10,13-16H2,1H3/b12-7+
InChIKeyFARHGWWZWZGMGP-KPKJPENVSA-N
MW429.52 g/mol
LogP3.60
Rot. Bonds4

About [9-(hydroxymethyl)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-3-phenylprop-2-enoate

[9-(hydroxymethyl)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-3-phenylprop-2-enoate (PubChem CID 58091688) has the molecular formula C27H27NO4 and a molecular weight of 429.52 g/mol. Its IUPAC name is [9-(hydroxymethyl)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[9-(hydroxymethyl)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-3-phenylprop-2-enoate
PubChem CID58091688
Molecular FormulaC27H27NO4
Molecular Weight429.52 g/mol
Exact Mass429.19
IUPAC Name[9-(hydroxymethyl)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-3-phenylprop-2-enoate
SMILESCN1CCC23c4c5ccc(CO)c4OC2C(OC(=O)/C=C/c2ccccc2)=CCC3C1C5
InChIInChI=1S/C27H27NO4/c1-28-14-13-27-20-10-11-22(31-23(30)12-7-17-5-3-2-4-6-17)26(27)32-25-19(16-29)9-8-18(24(25)27)15-21(20)28/h2-9,11-12,20-21,26,29H,10,13-16H2,1H3/b12-7+
InChIKeyFARHGWWZWZGMGP-KPKJPENVSA-N
XLogP3.60
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [9-(hydroxymethyl)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-3-phenylprop-2-enoate with MolForge

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Related Compounds

[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] benzoate;2,3-dihydroxybutanedioic acid
CID 85472862
3,9-dimethyl-7-prop-1-en-2-yloxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 158503917
(12bR)-7,9-dimethoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 59245054
(7aR,12bS)-7-methoxy-3,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 58589519
[3-(cyclopropylmethyl)-7-methoxy-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol
CID 70897552
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 23616866
(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 6327866
(4R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 59571464
(3R)-3-[[(12bR)-9-(hydroxymethyl)-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-1-hydroxybutan-2-one
CID 58111622
phenyl 7,9-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
CID 118081113
(2S)-2-[(E)-4-[[(4R,4aS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobut-2-enoyl]oxybutanoic acid
CID 129175772
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-hydroxy-2-phenylacetate
CID 122681483

Frequently Asked Questions

What is the IUPAC name of [9-(hydroxymethyl)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [9-(hydroxymethyl)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-3-phenylprop-2-enoate (CID 58091688) is [9-(hydroxymethyl)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [9-(hydroxymethyl)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [9-(hydroxymethyl)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-3-phenylprop-2-enoate is CN1CCC23c4c5ccc(CO)c4OC2C(OC(=O)/C=C/c2ccccc2)=CCC3C1C5.
What is the InChIKey of [9-(hydroxymethyl)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-3-phenylprop-2-enoate?
The InChIKey is FARHGWWZWZGMGP-KPKJPENVSA-N. The full InChI is InChI=1S/C27H27NO4/c1-28-14-13-27-20-10-11-22(31-23(30)12-7-17-5-3-2-4-6-17)26(27)32-25-19(16-29)9-8-18(24(25)27)15-21(20)28/h2-9,11-12,20-21,26,29H,10,13-16H2,1H3/b12-7+.
What are the key properties of [9-(hydroxymethyl)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-3-phenylprop-2-enoate?
[9-(hydroxymethyl)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 429.52 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(hydroxymethyl)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 58091688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).