[(1R,2R,4aR,8aS)-2-acetyloxy-5-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate

C26H36O8 — CID 155522644

IUPAC[(1R,2R,4aR,8aS)-2-acetyloxy-5-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H]2CCC(C)=C(C[C@H](OC(C)=O)C3=CCOC3=O)[C@]2(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C26H36O8/c1-15-7-8-22-25(5,11-9-23(34-18(4)29)26(22,6)14-32-16(2)27)20(15)13-21(33-17(3)28)19-10-12-31-24(19)30/h10,21-23H,7-9,11-14H2,1-6H3/t21-,22-,23+,25-,26-/m0/s1
InChIKeyMMLYLOPUVDMCLU-FOYJLTTRSA-N
MW476.57 g/mol
LogP3.82
Rot. Bonds7

About [(1R,2R,4aR,8aS)-2-acetyloxy-5-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate

[(1R,2R,4aR,8aS)-2-acetyloxy-5-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate (PubChem CID 155522644) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is [(1R,2R,4aR,8aS)-2-acetyloxy-5-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,4aR,8aS)-2-acetyloxy-5-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
PubChem CID155522644
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Name[(1R,2R,4aR,8aS)-2-acetyloxy-5-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H]2CCC(C)=C(C[C@H](OC(C)=O)C3=CCOC3=O)[C@]2(C)CC[C@H]1OC(C)=O
InChIInChI=1S/C26H36O8/c1-15-7-8-22-25(5,11-9-23(34-18(4)29)26(22,6)14-32-16(2)27)20(15)13-21(33-17(3)28)19-10-12-31-24(19)30/h10,21-23H,7-9,11-14H2,1-6H3/t21-,22-,23+,25-,26-/m0/s1
InChIKeyMMLYLOPUVDMCLU-FOYJLTTRSA-N
XLogP3.82
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R,4aR,8aS)-2-acetyloxy-5-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aR,8aS)-2-acetyloxy-5-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate?
The IUPAC name of [(1R,2R,4aR,8aS)-2-acetyloxy-5-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate (CID 155522644) is [(1R,2R,4aR,8aS)-2-acetyloxy-5-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1R,2R,4aR,8aS)-2-acetyloxy-5-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1R,2R,4aR,8aS)-2-acetyloxy-5-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate is CC(=O)OC[C@@]1(C)[C@H]2CCC(C)=C(C[C@H](OC(C)=O)C3=CCOC3=O)[C@]2(C)CC[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,4aR,8aS)-2-acetyloxy-5-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate?
The InChIKey is MMLYLOPUVDMCLU-FOYJLTTRSA-N. The full InChI is InChI=1S/C26H36O8/c1-15-7-8-22-25(5,11-9-23(34-18(4)29)26(22,6)14-32-16(2)27)20(15)13-21(33-17(3)28)19-10-12-31-24(19)30/h10,21-23H,7-9,11-14H2,1-6H3/t21-,22-,23+,25-,26-/m0/s1.
What are the key properties of [(1R,2R,4aR,8aS)-2-acetyloxy-5-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate?
[(1R,2R,4aR,8aS)-2-acetyloxy-5-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate has a molecular weight of 476.57 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aR,8aS)-2-acetyloxy-5-[(2S)-2-acetyloxy-2-(5-oxo-2H-furan-4-yl)ethyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl acetate is sourced from PubChem (CID 155522644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).