[(1R,3R,5S,6aS,7R,8R,10S)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate

C26H36O8 — CID 102061584

IUPAC[(1R,3R,5S,6aS,7R,8R,10S)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate
SMILESC=C/C(C)=C/C[C@@]1(C)C2C[C@H](OC(C)=O)C=C3[C@@H](OC(C)=O)O[C@H](OC(C)=O)C32[C@@H](O)C[C@H]1C
InChIInChI=1S/C26H36O8/c1-8-14(2)9-10-25(7)15(3)11-22(30)26-20(12-19(13-21(25)26)31-16(4)27)23(32-17(5)28)34-24(26)33-18(6)29/h8-9,12,15,19,21-24,30H,1,10-11,13H2,2-7H3/b14-9+/t15-,19-,21?,22+,23+,24+,25-,26?/m1/s1
InChIKeyWJNZZTDLRUZPHL-YGHVNXTBSA-N
MW476.57 g/mol
LogP3.59
Rot. Bonds6

About [(1R,3R,5S,6aS,7R,8R,10S)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate

[(1R,3R,5S,6aS,7R,8R,10S)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate (PubChem CID 102061584) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is [(1R,3R,5S,6aS,7R,8R,10S)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[(1R,3R,5S,6aS,7R,8R,10S)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate
PubChem CID102061584
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Name[(1R,3R,5S,6aS,7R,8R,10S)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate
SMILESC=C/C(C)=C/C[C@@]1(C)C2C[C@H](OC(C)=O)C=C3[C@@H](OC(C)=O)O[C@H](OC(C)=O)C32[C@@H](O)C[C@H]1C
InChIInChI=1S/C26H36O8/c1-8-14(2)9-10-25(7)15(3)11-22(30)26-20(12-19(13-21(25)26)31-16(4)27)23(32-17(5)28)34-24(26)33-18(6)29/h8-9,12,15,19,21-24,30H,1,10-11,13H2,2-7H3/b14-9+/t15-,19-,21?,22+,23+,24+,25-,26?/m1/s1
InChIKeyWJNZZTDLRUZPHL-YGHVNXTBSA-N
XLogP3.59
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,3R,5S,6aS,7R,8R,10S)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5S,6aS,7R,8R,10S)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate?
The IUPAC name of [(1R,3R,5S,6aS,7R,8R,10S)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate (CID 102061584) is [(1R,3R,5S,6aS,7R,8R,10S)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate.
What is the SMILES notation for [(1R,3R,5S,6aS,7R,8R,10S)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate?
The canonical SMILES for [(1R,3R,5S,6aS,7R,8R,10S)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate is C=C/C(C)=C/C[C@@]1(C)C2C[C@H](OC(C)=O)C=C3[C@@H](OC(C)=O)O[C@H](OC(C)=O)C32[C@@H](O)C[C@H]1C.
What is the InChIKey of [(1R,3R,5S,6aS,7R,8R,10S)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate?
The InChIKey is WJNZZTDLRUZPHL-YGHVNXTBSA-N. The full InChI is InChI=1S/C26H36O8/c1-8-14(2)9-10-25(7)15(3)11-22(30)26-20(12-19(13-21(25)26)31-16(4)27)23(32-17(5)28)34-24(26)33-18(6)29/h8-9,12,15,19,21-24,30H,1,10-11,13H2,2-7H3/b14-9+/t15-,19-,21?,22+,23+,24+,25-,26?/m1/s1.
What are the key properties of [(1R,3R,5S,6aS,7R,8R,10S)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate?
[(1R,3R,5S,6aS,7R,8R,10S)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate has a molecular weight of 476.57 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,5S,6aS,7R,8R,10S)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate is sourced from PubChem (CID 102061584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).