[(1S,5R,13R,17R)-14-oxo-10-prop-2-enoxycarbonyloxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl] prop-2-enyl carbonate

C25H26O8 — CID 126683365

IUPAC[(1S,5R,13R,17R)-14-oxo-10-prop-2-enoxycarbonyloxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)OCC=C)[C@H](CCC[C@]314)C2
InChIInChI=1S/C25H26O8/c1-3-12-29-22(27)31-18-8-7-15-14-16-6-5-10-24-19(15)20(18)32-21(24)17(26)9-11-25(16,24)33-23(28)30-13-4-2/h3-4,7-8,16,21H,1-2,5-6,9-14H2/t16-,21+,24+,25-/m1/s1
InChIKeyDAUGXYPRXYCABD-XGGOBKJASA-N
MW454.48 g/mol
LogP4.18
Rot. Bonds6

About [(1S,5R,13R,17R)-14-oxo-10-prop-2-enoxycarbonyloxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl] prop-2-enyl carbonate

[(1S,5R,13R,17R)-14-oxo-10-prop-2-enoxycarbonyloxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl] prop-2-enyl carbonate (PubChem CID 126683365) has the molecular formula C25H26O8 and a molecular weight of 454.48 g/mol. Its IUPAC name is [(1S,5R,13R,17R)-14-oxo-10-prop-2-enoxycarbonyloxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl] prop-2-enyl carbonate.

Molecular Properties

Compound Name[(1S,5R,13R,17R)-14-oxo-10-prop-2-enoxycarbonyloxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl] prop-2-enyl carbonate
PubChem CID126683365
Molecular FormulaC25H26O8
Molecular Weight454.48 g/mol
Exact Mass454.16
IUPAC Name[(1S,5R,13R,17R)-14-oxo-10-prop-2-enoxycarbonyloxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl] prop-2-enyl carbonate
SMILESC=CCOC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)OCC=C)[C@H](CCC[C@]314)C2
InChIInChI=1S/C25H26O8/c1-3-12-29-22(27)31-18-8-7-15-14-16-6-5-10-24-19(15)20(18)32-21(24)17(26)9-11-25(16,24)33-23(28)30-13-4-2/h3-4,7-8,16,21H,1-2,5-6,9-14H2/t16-,21+,24+,25-/m1/s1
InChIKeyDAUGXYPRXYCABD-XGGOBKJASA-N
XLogP4.18
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,5R,13R,17R)-14-oxo-10-prop-2-enoxycarbonyloxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl] prop-2-enyl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[(4S,4aS,7aS,12bS)-4a-acetyloxy-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 126968595
[(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
[(4aS,7aR,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 10387691
disodium;(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;[(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] prop-2-enyl carbonate;hydride;hydroperoxy formate;bis(2-methylbutan-2-ol);oxido formate;prop-2-enyl (4R,4aS,7aR,12bS)-4a,9-dihydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate;prop-2-enyl (4R,4aS,7aR,12bS)-4a-hydroxy-7-oxo-9-prop-2-enoxycarbonyloxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate;prop-2-enyl (4R,4aS,7aR,12bS)-7-oxo-4a,9-bis(prop-2-enoxycarbonyloxy)-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate;bis(prop-2-enyl carbonochloridate)
CID 157365811
[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-yl] 2-methylpropanoate iodide
CID 157269168
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
[(1S,5R,13S,17R)-17-hydroxy-14-methylidene-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] (4-nitrophenyl) carbonate
CID 143738486
(4R,4aS,12bS)-3-(cyclopropylmethyl)-9-hydroxy-4a-prop-2-enoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68867403
[(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
bis([(4R,4aS,7aR,12bS)-9-methoxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] octadecanoate);zinc
CID 161383615
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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,13R,17R)-14-oxo-10-prop-2-enoxycarbonyloxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl] prop-2-enyl carbonate?
The IUPAC name of [(1S,5R,13R,17R)-14-oxo-10-prop-2-enoxycarbonyloxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl] prop-2-enyl carbonate (CID 126683365) is [(1S,5R,13R,17R)-14-oxo-10-prop-2-enoxycarbonyloxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl] prop-2-enyl carbonate.
What is the SMILES notation for [(1S,5R,13R,17R)-14-oxo-10-prop-2-enoxycarbonyloxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl] prop-2-enyl carbonate?
The canonical SMILES for [(1S,5R,13R,17R)-14-oxo-10-prop-2-enoxycarbonyloxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl] prop-2-enyl carbonate is C=CCOC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OC(=O)OCC=C)[C@H](CCC[C@]314)C2.
What is the InChIKey of [(1S,5R,13R,17R)-14-oxo-10-prop-2-enoxycarbonyloxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl] prop-2-enyl carbonate?
The InChIKey is DAUGXYPRXYCABD-XGGOBKJASA-N. The full InChI is InChI=1S/C25H26O8/c1-3-12-29-22(27)31-18-8-7-15-14-16-6-5-10-24-19(15)20(18)32-21(24)17(26)9-11-25(16,24)33-23(28)30-13-4-2/h3-4,7-8,16,21H,1-2,5-6,9-14H2/t16-,21+,24+,25-/m1/s1.
What are the key properties of [(1S,5R,13R,17R)-14-oxo-10-prop-2-enoxycarbonyloxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl] prop-2-enyl carbonate?
[(1S,5R,13R,17R)-14-oxo-10-prop-2-enoxycarbonyloxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl] prop-2-enyl carbonate has a molecular weight of 454.48 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,13R,17R)-14-oxo-10-prop-2-enoxycarbonyloxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-17-yl] prop-2-enyl carbonate is sourced from PubChem (CID 126683365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).