methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

C28H31NO8 — CID 11191431

IUPACmethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(=O)Nc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIInChI=1S/C28H31NO8/c1-27-11-9-18-25(32)36-21(16-10-12-35-15-16)14-28(18,2)23(27)22(30)20(13-19(27)24(31)34-3)37-26(33)29-17-7-5-4-6-8-17/h4-8,10,12,15,18-21,23H,9,11,13-14H2,1-3H3,(H,29,33)/t18-,19-,20-,21-,23-,27-,28-/m0/s1
InChIKeyIHDOVLHHTAJFKU-XAGHGKQISA-N
MW509.56 g/mol
LogP4.69
Rot. Bonds4

About methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (PubChem CID 11191431) has the molecular formula C28H31NO8 and a molecular weight of 509.56 g/mol. Its IUPAC name is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
PubChem CID11191431
Molecular FormulaC28H31NO8
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Namemethyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(=O)Nc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIInChI=1S/C28H31NO8/c1-27-11-9-18-25(32)36-21(16-10-12-35-15-16)14-28(18,2)23(27)22(30)20(13-19(27)24(31)34-3)37-26(33)29-17-7-5-4-6-8-17/h4-8,10,12,15,18-21,23H,9,11,13-14H2,1-3H3,(H,29,33)/t18-,19-,20-,21-,23-,27-,28-/m0/s1
InChIKeyIHDOVLHHTAJFKU-XAGHGKQISA-N
XLogP4.69
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate 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

methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(2-nitrobenzoyl)oxy-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 24854101
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(3-nitrobenzoyl)oxy-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 24854102
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(4-nitrobenzoyl)oxy-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 24854177
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-[(E)-3-(2-nitrophenyl)prop-2-enoyl]oxy-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 118713136
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxy-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 118713137
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(3-nitrophenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 118723397
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(4-nitrophenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 118723398
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[2-(2-aminophenyl)furan-3-yl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 118723851
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[2-(3-aminophenyl)furan-3-yl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 118723852
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-[2-(4-aminophenyl)furan-3-yl]-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 118723853
[(2S,4aR,6aR,7R,9S,10aS,10bR)-7-(benzylcarbamoyl)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] acetate
CID 44403526
[(7R,8R,10R,13S,17R)-17-(furan-3-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] N-phenylcarbamate
CID 44353721

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The IUPAC name of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate (CID 11191431) is methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate.
What is the SMILES notation for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The canonical SMILES for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is COC(=O)[C@@H]1C[C@H](OC(=O)Nc2ccccc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C.
What is the InChIKey of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
The InChIKey is IHDOVLHHTAJFKU-XAGHGKQISA-N. The full InChI is InChI=1S/C28H31NO8/c1-27-11-9-18-25(32)36-21(16-10-12-35-15-16)14-28(18,2)23(27)22(30)20(13-19(27)24(31)34-3)37-26(33)29-17-7-5-4-6-8-17/h4-8,10,12,15,18-21,23H,9,11,13-14H2,1-3H3,(H,29,33)/t18-,19-,20-,21-,23-,27-,28-/m0/s1.
What are the key properties of methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate?
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate has a molecular weight of 509.56 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-9-(phenylcarbamoyloxy)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate is sourced from PubChem (CID 11191431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).