[(4S,7aS,12bR)-3-benzoyl-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzoate

C31H25NO5 — CID 166880712

IUPAC[(4S,7aS,12bR)-3-benzoyl-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzoate
SMILESCOC1=CC=C2[C@@H]3Cc4ccc(OC(=O)c5ccccc5)c5c4[C@]2(CCN3C(=O)c2ccccc2)[C@@H]1O5
InChIInChI=1S/C31H25NO5/c1-35-25-15-13-22-23-18-21-12-14-24(36-30(34)20-10-6-3-7-11-20)27-26(21)31(22,28(25)37-27)16-17-32(23)29(33)19-8-4-2-5-9-19/h2-15,23,28H,16-18H2,1H3/t23-,28+,31+/m0/s1
InChIKeyXZMYRYHSJBDYEX-GFDPGFINSA-N
MW491.54 g/mol
LogP4.85
Rot. Bonds4

About [(4S,7aS,12bR)-3-benzoyl-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzoate

[(4S,7aS,12bR)-3-benzoyl-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzoate (PubChem CID 166880712) has the molecular formula C31H25NO5 and a molecular weight of 491.54 g/mol. Its IUPAC name is [(4S,7aS,12bR)-3-benzoyl-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzoate.

Molecular Properties

Compound Name[(4S,7aS,12bR)-3-benzoyl-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzoate
PubChem CID166880712
Molecular FormulaC31H25NO5
Molecular Weight491.54 g/mol
Exact Mass491.17
IUPAC Name[(4S,7aS,12bR)-3-benzoyl-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzoate
SMILESCOC1=CC=C2[C@@H]3Cc4ccc(OC(=O)c5ccccc5)c5c4[C@]2(CCN3C(=O)c2ccccc2)[C@@H]1O5
InChIInChI=1S/C31H25NO5/c1-35-25-15-13-22-23-18-21-12-14-24(36-30(34)20-10-6-3-7-11-20)27-26(21)31(22,28(25)37-27)16-17-32(23)29(33)19-8-4-2-5-9-19/h2-15,23,28H,16-18H2,1H3/t23-,28+,31+/m0/s1
InChIKeyXZMYRYHSJBDYEX-GFDPGFINSA-N
XLogP4.85
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4R,7aR,12bS)-9-hydroxy-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]-phenylmethanone;(4R,7aR,12bS)-7-methoxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 160822915
(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 131706816
3-(2-chloroethyl)-7,9-dimethoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 3985043
(4S,7aS)-7,9-dimethoxy-3-prop-2-enyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 126538588
(4R,7aR,12bS)-9-butoxy-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 118087517
[(4R,12bS)-7-methoxy-3-methyl-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]methanol
CID 58296563
5,9-dimethoxy-16-methyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,15.08,19]nonadeca-2,4,8,10,12(19)-pentaene
CID 123548718
(1S,5S,13R)-10,14-dimethoxy-4-methyl-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14,16-pentaene
CID 130206816
(4R,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;(4R,7aR,12bS)-7,9-dimethoxy-1,2,3,4,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline;hydrochloride
CID 169431763
(4R,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline;1-[(1R,2S,6R,14R,15R,16S)-5-(cyclopropylmethyl)-11,15-dimethoxy-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 163867313
[(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
(4S,7aS,12bR)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 53497301

Frequently Asked Questions

What is the IUPAC name of [(4S,7aS,12bR)-3-benzoyl-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzoate?
The IUPAC name of [(4S,7aS,12bR)-3-benzoyl-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzoate (CID 166880712) is [(4S,7aS,12bR)-3-benzoyl-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzoate.
What is the SMILES notation for [(4S,7aS,12bR)-3-benzoyl-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzoate?
The canonical SMILES for [(4S,7aS,12bR)-3-benzoyl-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzoate is COC1=CC=C2[C@@H]3Cc4ccc(OC(=O)c5ccccc5)c5c4[C@]2(CCN3C(=O)c2ccccc2)[C@@H]1O5.
What is the InChIKey of [(4S,7aS,12bR)-3-benzoyl-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzoate?
The InChIKey is XZMYRYHSJBDYEX-GFDPGFINSA-N. The full InChI is InChI=1S/C31H25NO5/c1-35-25-15-13-22-23-18-21-12-14-24(36-30(34)20-10-6-3-7-11-20)27-26(21)31(22,28(25)37-27)16-17-32(23)29(33)19-8-4-2-5-9-19/h2-15,23,28H,16-18H2,1H3/t23-,28+,31+/m0/s1.
What are the key properties of [(4S,7aS,12bR)-3-benzoyl-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzoate?
[(4S,7aS,12bR)-3-benzoyl-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzoate has a molecular weight of 491.54 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,7aS,12bR)-3-benzoyl-7-methoxy-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] benzoate is sourced from PubChem (CID 166880712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).