(4R,4aS,7aS,12bS)-9-[tert-butyl(diphenyl)silyl]oxy-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

C39H47NO5Si — CID 67155029

IUPAC(4R,4aS,7aS,12bS)-9-[tert-butyl(diphenyl)silyl]oxy-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
SMILESCC(C)(C)[Si](Oc1ccc2c3c1O[C@H]1C(C4OCCO4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H47NO5Si/c1-37(2,3)46(28-10-6-4-7-11-28,29-12-8-5-9-13-29)45-31-17-16-27-24-32-39(41)19-18-30(36-42-22-23-43-36)35-38(39,33(27)34(31)44-35)20-21-40(32)25-26-14-15-26/h4-13,16-17,26,30,32,35-36,41H,14-15,18-25H2,1-3H3/t30?,32-,35+,38+,39-/m1/s1
InChIKeyIRXJSYMNXJMDCY-WMPVWCJUSA-N
MW637.89 g/mol
LogP5.18
Rot. Bonds7

About (4R,4aS,7aS,12bS)-9-[tert-butyl(diphenyl)silyl]oxy-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol

(4R,4aS,7aS,12bS)-9-[tert-butyl(diphenyl)silyl]oxy-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (PubChem CID 67155029) has the molecular formula C39H47NO5Si and a molecular weight of 637.89 g/mol. Its IUPAC name is (4R,4aS,7aS,12bS)-9-[tert-butyl(diphenyl)silyl]oxy-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.

Molecular Properties

Compound Name(4R,4aS,7aS,12bS)-9-[tert-butyl(diphenyl)silyl]oxy-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
PubChem CID67155029
Molecular FormulaC39H47NO5Si
Molecular Weight637.89 g/mol
Exact Mass637.32
IUPAC Name(4R,4aS,7aS,12bS)-9-[tert-butyl(diphenyl)silyl]oxy-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
SMILESCC(C)(C)[Si](Oc1ccc2c3c1O[C@H]1C(C4OCCO4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H47NO5Si/c1-37(2,3)46(28-10-6-4-7-11-28,29-12-8-5-9-13-29)45-31-17-16-27-24-32-39(41)19-18-30(36-42-22-23-43-36)35-38(39,33(27)34(31)44-35)20-21-40(32)25-26-14-15-26/h4-13,16-17,26,30,32,35-36,41H,14-15,18-25H2,1-3H3/t30?,32-,35+,38+,39-/m1/s1
InChIKeyIRXJSYMNXJMDCY-WMPVWCJUSA-N
XLogP5.18
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.89
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,4aS,7aS,12bS)-9-[tert-butyl(diphenyl)silyl]oxy-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol with MolForge

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Related Compounds

N-[(4S,4aS,7S,7aR,12bS)-9-[tert-butyl(dimethyl)silyl]oxy-3-(cyclopropylmethyl)-4a-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-N-methyl-1-phenylmethanesulfonamide
CID 59933959
(4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 44600349
(4S,4aR,7aS,12bR)-3-(cyclobutylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 118533845
(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
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
(4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 15969141
(4R,4aS,7R,7aR)-3-(cyclopropylmethyl)-7-(methylamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 44609362
(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
(4R,4aS,7S,12bS)-3-(cyclobutylmethyl)-9-(2-methoxyethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 59200787
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-(hydroxyamino)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 57290754
(4R,4aS,7S,7aR,12bS)-7-[(2'S,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,5'-2H-1,3-oxazole]-2'-yl]-3-(cyclopropylmethyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 25209416
(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-7-[(4-phenylphenyl)methoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 10075040

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,7aS,12bS)-9-[tert-butyl(diphenyl)silyl]oxy-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The IUPAC name of (4R,4aS,7aS,12bS)-9-[tert-butyl(diphenyl)silyl]oxy-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol (CID 67155029) is (4R,4aS,7aS,12bS)-9-[tert-butyl(diphenyl)silyl]oxy-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol.
What is the SMILES notation for (4R,4aS,7aS,12bS)-9-[tert-butyl(diphenyl)silyl]oxy-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The canonical SMILES for (4R,4aS,7aS,12bS)-9-[tert-butyl(diphenyl)silyl]oxy-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is CC(C)(C)[Si](Oc1ccc2c3c1O[C@H]1C(C4OCCO4)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4R,4aS,7aS,12bS)-9-[tert-butyl(diphenyl)silyl]oxy-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
The InChIKey is IRXJSYMNXJMDCY-WMPVWCJUSA-N. The full InChI is InChI=1S/C39H47NO5Si/c1-37(2,3)46(28-10-6-4-7-11-28,29-12-8-5-9-13-29)45-31-17-16-27-24-32-39(41)19-18-30(36-42-22-23-43-36)35-38(39,33(27)34(31)44-35)20-21-40(32)25-26-14-15-26/h4-13,16-17,26,30,32,35-36,41H,14-15,18-25H2,1-3H3/t30?,32-,35+,38+,39-/m1/s1.
What are the key properties of (4R,4aS,7aS,12bS)-9-[tert-butyl(diphenyl)silyl]oxy-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol?
(4R,4aS,7aS,12bS)-9-[tert-butyl(diphenyl)silyl]oxy-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol has a molecular weight of 637.89 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,7aS,12bS)-9-[tert-butyl(diphenyl)silyl]oxy-3-(cyclopropylmethyl)-7-(1,3-dioxolan-2-yl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol is sourced from PubChem (CID 67155029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).