(1S,2R,4aR,5R,7S,8aS)-7-acetyloxy-1-[(E)-2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid

C23H28O10 — CID 163087305

IUPAC(1S,2R,4aR,5R,7S,8aS)-7-acetyloxy-1-[(E)-2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@](C)(/C=C/C3=CC(=O)O[C@H]3O)[C@H](C(=O)O)CC[C@]21C
InChIInChI=1S/C23H28O10/c1-11(24)32-15-10-14(21(30)31-4)23(3)8-6-13(19(27)28)22(2,18(23)17(15)26)7-5-12-9-16(25)33-20(12)29/h5,7,9,13-15,18,20,29H,6,8,10H2,1-4H3,(H,27,28)/b7-5+/t13-,14-,15-,18+,20+,22+,23-/m0/s1
InChIKeyJLLALLSXASKWMT-SHUPLRTJSA-N
MW464.47 g/mol
LogP1.16
Rot. Bonds5

About (1S,2R,4aR,5R,7S,8aS)-7-acetyloxy-1-[(E)-2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid

(1S,2R,4aR,5R,7S,8aS)-7-acetyloxy-1-[(E)-2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid (PubChem CID 163087305) has the molecular formula C23H28O10 and a molecular weight of 464.47 g/mol. Its IUPAC name is (1S,2R,4aR,5R,7S,8aS)-7-acetyloxy-1-[(E)-2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4aR,5R,7S,8aS)-7-acetyloxy-1-[(E)-2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid
PubChem CID163087305
Molecular FormulaC23H28O10
Molecular Weight464.47 g/mol
Exact Mass464.17
IUPAC Name(1S,2R,4aR,5R,7S,8aS)-7-acetyloxy-1-[(E)-2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@](C)(/C=C/C3=CC(=O)O[C@H]3O)[C@H](C(=O)O)CC[C@]21C
InChIInChI=1S/C23H28O10/c1-11(24)32-15-10-14(21(30)31-4)23(3)8-6-13(19(27)28)22(2,18(23)17(15)26)7-5-12-9-16(25)33-20(12)29/h5,7,9,13-15,18,20,29H,6,8,10H2,1-4H3,(H,27,28)/b7-5+/t13-,14-,15-,18+,20+,22+,23-/m0/s1
InChIKeyJLLALLSXASKWMT-SHUPLRTJSA-N
XLogP1.16
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.47
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1S,2R,4aR,5R,7S,8aS)-7-acetyloxy-1-[(E)-2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid with MolForge

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Related Compounds

methyl 9-acetyloxy-2-(2-hydroxy-5-oxo-2H-furan-4-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 162940407
methyl (2S,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(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 16759608
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(2-ethenylfuran-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 44581771
methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-[5-(trifluoromethyl)furan-3-yl]-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 156529561
(2S,6aR,7R,9S,10aS,10bR)-9-acetyloxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylic acid
CID 11235445
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-2-[2-(3-methylphenyl)furan-3-yl]-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 118723400
methyl (2R,4aR,6aR,7R,9S,10aS,10bR)-9-carbamoyloxy-2-(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 46831888
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-6a,10b-dimethyl-9-(3-methylbut-3-enoyloxy)-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 118713124
(2S)-3-[(E)-2-[(1R,2S,4aR,4bS,10aS)-1,2,4a,8,8-pentamethyl-3,4,4b,5,6,7,10,10a-octahydro-2H-phenanthren-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
CID 162987373
methyl (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetyloxy-6a,10b-dimethyl-4,10-dioxo-2-(9-oxo-24,25-dioxaheptacyclo[15.6.1.119,22.02,16.03,8.010,15.018,23]pentacosa-2(16),3,5,7,10,12,14,20-octaen-20-yl)-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromene-7-carboxylate
CID 52952107
4-O-[(2S,4aR,6aR,7R,9S,10aS,10bR)-2-(furan-3-yl)-7-methoxycarbonyl-6a,10b-dimethyl-4,10-dioxo-2,4a,5,6,7,8,9,10a-octahydro-1H-benzo[f]isochromen-9-yl] 1-O-ethyl (E)-but-2-enedioate
CID 71613906
methyl (4aR,6aR,7R,9S,10aS,10bR)-9-benzoyloxy-2-(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 15986358

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aR,5R,7S,8aS)-7-acetyloxy-1-[(E)-2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid?
The IUPAC name of (1S,2R,4aR,5R,7S,8aS)-7-acetyloxy-1-[(E)-2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid (CID 163087305) is (1S,2R,4aR,5R,7S,8aS)-7-acetyloxy-1-[(E)-2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,4aR,5R,7S,8aS)-7-acetyloxy-1-[(E)-2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid?
The canonical SMILES for (1S,2R,4aR,5R,7S,8aS)-7-acetyloxy-1-[(E)-2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid is COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@](C)(/C=C/C3=CC(=O)O[C@H]3O)[C@H](C(=O)O)CC[C@]21C.
What is the InChIKey of (1S,2R,4aR,5R,7S,8aS)-7-acetyloxy-1-[(E)-2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid?
The InChIKey is JLLALLSXASKWMT-SHUPLRTJSA-N. The full InChI is InChI=1S/C23H28O10/c1-11(24)32-15-10-14(21(30)31-4)23(3)8-6-13(19(27)28)22(2,18(23)17(15)26)7-5-12-9-16(25)33-20(12)29/h5,7,9,13-15,18,20,29H,6,8,10H2,1-4H3,(H,27,28)/b7-5+/t13-,14-,15-,18+,20+,22+,23-/m0/s1.
What are the key properties of (1S,2R,4aR,5R,7S,8aS)-7-acetyloxy-1-[(E)-2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid?
(1S,2R,4aR,5R,7S,8aS)-7-acetyloxy-1-[(E)-2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid has a molecular weight of 464.47 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aR,5R,7S,8aS)-7-acetyloxy-1-[(E)-2-[(2R)-2-hydroxy-5-oxo-2H-furan-3-yl]ethenyl]-5-methoxycarbonyl-1,4a-dimethyl-8-oxo-3,4,5,6,7,8a-hexahydro-2H-naphthalene-2-carboxylic acid is sourced from PubChem (CID 163087305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).