cyclopropen-1-ylmethyl (4R,7aR)-9-(cyclopropen-1-ylmethoxycarbonyloxy)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate

C26H25NO8 — CID 130281942

IUPACcyclopropen-1-ylmethyl (4R,7aR)-9-(cyclopropen-1-ylmethoxycarbonyloxy)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
SMILESO=C(OCC1=CC1)Oc1ccc2c3c1O[C@H]1C(=O)CCC4(O)[C@@H](C2)N(C(=O)OCC2=CC2)CCC314
InChIInChI=1S/C26H25NO8/c28-17-7-8-26(31)19-11-16-5-6-18(34-24(30)33-13-15-3-4-15)21-20(16)25(26,22(17)35-21)9-10-27(19)23(29)32-12-14-1-2-14/h1,3,5-6,19,22,31H,2,4,7-13H2/t19-,22+,25?,26?/m1/s1
InChIKeyDMWPUDDNTTYIGH-YPXPGUQNSA-N
MW479.49 g/mol
LogP2.72
Rot. Bonds5

About cyclopropen-1-ylmethyl (4R,7aR)-9-(cyclopropen-1-ylmethoxycarbonyloxy)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate

cyclopropen-1-ylmethyl (4R,7aR)-9-(cyclopropen-1-ylmethoxycarbonyloxy)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate (PubChem CID 130281942) has the molecular formula C26H25NO8 and a molecular weight of 479.49 g/mol. Its IUPAC name is cyclopropen-1-ylmethyl (4R,7aR)-9-(cyclopropen-1-ylmethoxycarbonyloxy)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namecyclopropen-1-ylmethyl (4R,7aR)-9-(cyclopropen-1-ylmethoxycarbonyloxy)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
PubChem CID130281942
Molecular FormulaC26H25NO8
Molecular Weight479.49 g/mol
Exact Mass479.16
IUPAC Namecyclopropen-1-ylmethyl (4R,7aR)-9-(cyclopropen-1-ylmethoxycarbonyloxy)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
SMILESO=C(OCC1=CC1)Oc1ccc2c3c1O[C@H]1C(=O)CCC4(O)[C@@H](C2)N(C(=O)OCC2=CC2)CCC314
InChIInChI=1S/C26H25NO8/c28-17-7-8-26(31)19-11-16-5-6-18(34-24(30)33-13-15-3-4-15)21-20(16)25(26,22(17)35-21)9-10-27(19)23(29)32-12-14-1-2-14/h1,3,5-6,19,22,31H,2,4,7-13H2/t19-,22+,25?,26?/m1/s1
InChIKeyDMWPUDDNTTYIGH-YPXPGUQNSA-N
XLogP2.72
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.49
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze cyclopropen-1-ylmethyl (4R,7aR)-9-(cyclopropen-1-ylmethoxycarbonyloxy)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate with MolForge

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Related Compounds

[(4S,4aR,7aS,12bR)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl carbonate
CID 121338092
bis[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] carbonate
CID 10078491
[(4S,4aR,7aS,12bR)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-[2-[2-[[(4S,4aR,7aS,12bR)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxycarbonyloxy]ethoxy]ethoxy]ethyl carbonate
CID 121338147
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] tert-butyl carbonate
CID 53477124
3-chloropropyl (4R,7aR)-4a,9-bis(3-chloropropoxycarbonyloxy)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
CID 130282097
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] 2-methylpropanoate
CID 53477006
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
CID 69037196
(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

Frequently Asked Questions

What is the IUPAC name of cyclopropen-1-ylmethyl (4R,7aR)-9-(cyclopropen-1-ylmethoxycarbonyloxy)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate?
The IUPAC name of cyclopropen-1-ylmethyl (4R,7aR)-9-(cyclopropen-1-ylmethoxycarbonyloxy)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate (CID 130281942) is cyclopropen-1-ylmethyl (4R,7aR)-9-(cyclopropen-1-ylmethoxycarbonyloxy)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate.
What is the SMILES notation for cyclopropen-1-ylmethyl (4R,7aR)-9-(cyclopropen-1-ylmethoxycarbonyloxy)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate?
The canonical SMILES for cyclopropen-1-ylmethyl (4R,7aR)-9-(cyclopropen-1-ylmethoxycarbonyloxy)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate is O=C(OCC1=CC1)Oc1ccc2c3c1O[C@H]1C(=O)CCC4(O)[C@@H](C2)N(C(=O)OCC2=CC2)CCC314.
What is the InChIKey of cyclopropen-1-ylmethyl (4R,7aR)-9-(cyclopropen-1-ylmethoxycarbonyloxy)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate?
The InChIKey is DMWPUDDNTTYIGH-YPXPGUQNSA-N. The full InChI is InChI=1S/C26H25NO8/c28-17-7-8-26(31)19-11-16-5-6-18(34-24(30)33-13-15-3-4-15)21-20(16)25(26,22(17)35-21)9-10-27(19)23(29)32-12-14-1-2-14/h1,3,5-6,19,22,31H,2,4,7-13H2/t19-,22+,25?,26?/m1/s1.
What are the key properties of cyclopropen-1-ylmethyl (4R,7aR)-9-(cyclopropen-1-ylmethoxycarbonyloxy)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate?
cyclopropen-1-ylmethyl (4R,7aR)-9-(cyclopropen-1-ylmethoxycarbonyloxy)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate has a molecular weight of 479.49 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropen-1-ylmethyl (4R,7aR)-9-(cyclopropen-1-ylmethoxycarbonyloxy)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate is sourced from PubChem (CID 130281942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).