[(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate

C26H36O9 — CID 122177461

IUPAC[(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate
SMILESCC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)[C@H](CC3=CC(=O)OC3)OC(=O)C)(C)O)OC(=O)C)OC(=O)C)C
InChIInChI=1S/C26H36O9/c1-14-9-8-10-19-24(14,5)22(34-16(3)28)23(35-17(4)29)26(7,31)25(19,6)20(33-15(2)27)11-18-12-21(30)32-13-18/h9,12,19-20,22-23,31H,8,10-11,13H2,1-7H3/t19-,20-,22-,23-,24-,25-,26-/m0/s1
InChIKeyRPLOTRILOONHRJ-GUQPKPMOSA-N
MW492.60 g/mol
LogP2.10
Rot. Bonds9

About [(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate

[(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate (PubChem CID 122177461) has the molecular formula C26H36O9 and a molecular weight of 492.60 g/mol. Its IUPAC name is [(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate
PubChem CID122177461
Molecular FormulaC26H36O9
Molecular Weight492.60 g/mol
Exact Mass492.24
IUPAC Name[(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate
SMILESCC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)[C@H](CC3=CC(=O)OC3)OC(=O)C)(C)O)OC(=O)C)OC(=O)C)C
InChIInChI=1S/C26H36O9/c1-14-9-8-10-19-24(14,5)22(34-16(3)28)23(35-17(4)29)26(7,31)25(19,6)20(33-15(2)27)11-18-12-21(30)32-13-18/h9,12,19-20,22-23,31H,8,10-11,13H2,1-7H3/t19-,20-,22-,23-,24-,25-,26-/m0/s1
InChIKeyRPLOTRILOONHRJ-GUQPKPMOSA-N
XLogP2.10
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity981

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.60
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate?
The IUPAC name of [(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate (CID 122177461) is [(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate.
What is the SMILES notation for [(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate?
The canonical SMILES for [(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate is CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]([C@]2(C)[C@H](CC3=CC(=O)OC3)OC(=O)C)(C)O)OC(=O)C)OC(=O)C)C.
What is the InChIKey of [(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate?
The InChIKey is RPLOTRILOONHRJ-GUQPKPMOSA-N. The full InChI is InChI=1S/C26H36O9/c1-14-9-8-10-19-24(14,5)22(34-16(3)28)23(35-17(4)29)26(7,31)25(19,6)20(33-15(2)27)11-18-12-21(30)32-13-18/h9,12,19-20,22-23,31H,8,10-11,13H2,1-7H3/t19-,20-,22-,23-,24-,25-,26-/m0/s1.
What are the key properties of [(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate?
[(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate has a molecular weight of 492.60 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3R,4S,4aS,8aR)-2-acetyloxy-4-[(1S)-1-acetyloxy-2-(5-oxo-2H-furan-3-yl)ethyl]-3-hydroxy-3,4,8,8a-tetramethyl-2,4a,5,6-tetrahydro-1H-naphthalen-1-yl] acetate is sourced from PubChem (CID 122177461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).