4-[(3aR,4aS,5S,7S,8S,8aR,8bR)-8-acetyloxy-2,2-dimethyl-5-phenylmethoxy-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]butyl acetate

C26H36O8 — CID 10005201

IUPAC4-[(3aR,4aS,5S,7S,8S,8aR,8bR)-8-acetyloxy-2,2-dimethyl-5-phenylmethoxy-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]butyl acetate
SMILESCC(=O)OCCCC[C@H]1C[C@H](OCc2ccccc2)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C26H36O8/c1-16(27)29-13-9-8-12-19-14-20(30-15-18-10-6-5-7-11-18)23-21(22(19)31-17(2)28)24-25(32-23)34-26(3,4)33-24/h5-7,10-11,19-25H,8-9,12-15H2,1-4H3/t19-,20-,21+,22-,23+,24+,25+/m0/s1
InChIKeyNAXOHIKWFKCYCM-RZHUWFTBSA-N
MW476.57 g/mol
LogP3.75
Rot. Bonds9

About 4-[(3aR,4aS,5S,7S,8S,8aR,8bR)-8-acetyloxy-2,2-dimethyl-5-phenylmethoxy-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]butyl acetate

4-[(3aR,4aS,5S,7S,8S,8aR,8bR)-8-acetyloxy-2,2-dimethyl-5-phenylmethoxy-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]butyl acetate (PubChem CID 10005201) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is 4-[(3aR,4aS,5S,7S,8S,8aR,8bR)-8-acetyloxy-2,2-dimethyl-5-phenylmethoxy-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]butyl acetate.

Molecular Properties

Compound Name4-[(3aR,4aS,5S,7S,8S,8aR,8bR)-8-acetyloxy-2,2-dimethyl-5-phenylmethoxy-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]butyl acetate
PubChem CID10005201
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Name4-[(3aR,4aS,5S,7S,8S,8aR,8bR)-8-acetyloxy-2,2-dimethyl-5-phenylmethoxy-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]butyl acetate
SMILESCC(=O)OCCCC[C@H]1C[C@H](OCc2ccccc2)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2[C@H]1OC(C)=O
InChIInChI=1S/C26H36O8/c1-16(27)29-13-9-8-12-19-14-20(30-15-18-10-6-5-7-11-18)23-21(22(19)31-17(2)28)24-25(32-23)34-26(3,4)33-24/h5-7,10-11,19-25H,8-9,12-15H2,1-4H3/t19-,20-,21+,22-,23+,24+,25+/m0/s1
InChIKeyNAXOHIKWFKCYCM-RZHUWFTBSA-N
XLogP3.75
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[(3aR,4aS,5S,7S,8S,8aR,8bR)-8-acetyloxy-2,2-dimethyl-5-phenylmethoxy-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]butyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4aS,5S,7S,8S,8aR,8bR)-8-acetyloxy-2,2-dimethyl-5-phenylmethoxy-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]butyl acetate?
The IUPAC name of 4-[(3aR,4aS,5S,7S,8S,8aR,8bR)-8-acetyloxy-2,2-dimethyl-5-phenylmethoxy-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]butyl acetate (CID 10005201) is 4-[(3aR,4aS,5S,7S,8S,8aR,8bR)-8-acetyloxy-2,2-dimethyl-5-phenylmethoxy-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]butyl acetate.
What is the SMILES notation for 4-[(3aR,4aS,5S,7S,8S,8aR,8bR)-8-acetyloxy-2,2-dimethyl-5-phenylmethoxy-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]butyl acetate?
The canonical SMILES for 4-[(3aR,4aS,5S,7S,8S,8aR,8bR)-8-acetyloxy-2,2-dimethyl-5-phenylmethoxy-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]butyl acetate is CC(=O)OCCCC[C@H]1C[C@H](OCc2ccccc2)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2[C@H]1OC(C)=O.
What is the InChIKey of 4-[(3aR,4aS,5S,7S,8S,8aR,8bR)-8-acetyloxy-2,2-dimethyl-5-phenylmethoxy-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]butyl acetate?
The InChIKey is NAXOHIKWFKCYCM-RZHUWFTBSA-N. The full InChI is InChI=1S/C26H36O8/c1-16(27)29-13-9-8-12-19-14-20(30-15-18-10-6-5-7-11-18)23-21(22(19)31-17(2)28)24-25(32-23)34-26(3,4)33-24/h5-7,10-11,19-25H,8-9,12-15H2,1-4H3/t19-,20-,21+,22-,23+,24+,25+/m0/s1.
What are the key properties of 4-[(3aR,4aS,5S,7S,8S,8aR,8bR)-8-acetyloxy-2,2-dimethyl-5-phenylmethoxy-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]butyl acetate?
4-[(3aR,4aS,5S,7S,8S,8aR,8bR)-8-acetyloxy-2,2-dimethyl-5-phenylmethoxy-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]butyl acetate has a molecular weight of 476.57 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4aS,5S,7S,8S,8aR,8bR)-8-acetyloxy-2,2-dimethyl-5-phenylmethoxy-3a,4a,5,6,7,8,8a,8b-octahydro-[1,3]dioxolo[4,5-b][1]benzofuran-7-yl]butyl acetate is sourced from PubChem (CID 10005201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).