[(4R,6R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-6-(phenylmethoxymethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] trifluoromethanesulfonate

C32H38F3NO6S — CID 87171843

IUPAC[(4R,6R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-6-(phenylmethoxymethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] trifluoromethanesulfonate
SMILESCCC1(OC)[C@@H](COCc2ccccc2)CC2[C@H]3Cc4ccc(OS(=O)(=O)C(F)(F)F)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C32H38F3NO6S/c1-3-31(39-2)23(19-40-18-21-7-5-4-6-8-21)16-24-25-15-22-11-12-26(42-43(37,38)32(33,34)35)28-27(22)30(24,29(31)41-28)13-14-36(25)17-20-9-10-20/h4-8,11-12,20,23-25,29H,3,9-10,13-19H2,1-2H3/t23-,24?,25-,29-,30+,31?/m1/s1
InChIKeyJXXASCGURLANHD-CKWCLHNMSA-N
MW621.72 g/mol
LogP5.60
Rot. Bonds10

About [(4R,6R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-6-(phenylmethoxymethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] trifluoromethanesulfonate

[(4R,6R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-6-(phenylmethoxymethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] trifluoromethanesulfonate (PubChem CID 87171843) has the molecular formula C32H38F3NO6S and a molecular weight of 621.72 g/mol. Its IUPAC name is [(4R,6R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-6-(phenylmethoxymethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4R,6R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-6-(phenylmethoxymethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] trifluoromethanesulfonate
PubChem CID87171843
Molecular FormulaC32H38F3NO6S
Molecular Weight621.72 g/mol
Exact Mass621.24
IUPAC Name[(4R,6R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-6-(phenylmethoxymethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] trifluoromethanesulfonate
SMILESCCC1(OC)[C@@H](COCc2ccccc2)CC2[C@H]3Cc4ccc(OS(=O)(=O)C(F)(F)F)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIInChI=1S/C32H38F3NO6S/c1-3-31(39-2)23(19-40-18-21-7-5-4-6-8-21)16-24-25-15-22-11-12-26(42-43(37,38)32(33,34)35)28-27(22)30(24,29(31)41-28)13-14-36(25)17-20-9-10-20/h4-8,11-12,20,23-25,29H,3,9-10,13-19H2,1-2H3/t23-,24?,25-,29-,30+,31?/m1/s1
InChIKeyJXXASCGURLANHD-CKWCLHNMSA-N
XLogP5.60
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.72
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(4R,6R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-6-(phenylmethoxymethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] trifluoromethanesulfonate with MolForge

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Related Compounds

5-(cyclopropylmethyl)-16-[[4-(1,1-difluoroethyl)phenyl]methoxymethyl]-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 91078957
[(1S,2S,6R,14R,15S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-16-yl] trifluoromethanesulfonate
CID 154022581
methyl 2-[7,9-dimethoxy-6-(phenylmethoxymethyl)-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-yl]acetate
CID 123901376
(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-16-[[3-(methylsulfonylmethyl)phenyl]methoxymethyl]-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 159807893
2-[4-[[(1S,14R,15R,16R)-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-trien-16-yl]methoxymethyl]phenyl]ethanol
CID 118630087
(4R,4aR,7R,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 10382698
(4S,4aS,7S,12bR)-3-(cyclopropylmethyl)-9-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 70809140
benzyl (1S,2R,6R,14R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13,16-dioxa-5,17-diazahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-17-carboxylate
CID 59808623
2-[3-[[(6R,14R,16R)-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-trien-16-yl]methoxymethyl]anilino]acetic acid
CID 56949052
(4R,7aR,12bS)-3-(cyclopropylmethyl)-7,9-dimethoxy-6,6-dimethyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 137467268
3-[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-yl]propane-1,2-diol
CID 66825336
(4R,6S,7aR,12bS)-3-(cyclopropylmethyl)-6-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-7-methoxy-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-9-carboxamide
CID 155462729

Frequently Asked Questions

What is the IUPAC name of [(4R,6R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-6-(phenylmethoxymethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] trifluoromethanesulfonate?
The IUPAC name of [(4R,6R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-6-(phenylmethoxymethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] trifluoromethanesulfonate (CID 87171843) is [(4R,6R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-6-(phenylmethoxymethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4R,6R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-6-(phenylmethoxymethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4R,6R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-6-(phenylmethoxymethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] trifluoromethanesulfonate is CCC1(OC)[C@@H](COCc2ccccc2)CC2[C@H]3Cc4ccc(OS(=O)(=O)C(F)(F)F)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.
What is the InChIKey of [(4R,6R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-6-(phenylmethoxymethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] trifluoromethanesulfonate?
The InChIKey is JXXASCGURLANHD-CKWCLHNMSA-N. The full InChI is InChI=1S/C32H38F3NO6S/c1-3-31(39-2)23(19-40-18-21-7-5-4-6-8-21)16-24-25-15-22-11-12-26(42-43(37,38)32(33,34)35)28-27(22)30(24,29(31)41-28)13-14-36(25)17-20-9-10-20/h4-8,11-12,20,23-25,29H,3,9-10,13-19H2,1-2H3/t23-,24?,25-,29-,30+,31?/m1/s1.
What are the key properties of [(4R,6R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-6-(phenylmethoxymethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] trifluoromethanesulfonate?
[(4R,6R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-6-(phenylmethoxymethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] trifluoromethanesulfonate has a molecular weight of 621.72 g/mol, XLogP of 5.60, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,6R,7aR,12bS)-3-(cyclopropylmethyl)-7-ethyl-7-methoxy-6-(phenylmethoxymethyl)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] trifluoromethanesulfonate is sourced from PubChem (CID 87171843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).