1,3-diacetyloxypropan-2-yl 6-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3,4,6-trimethylheptanoate

C34H48O12 — CID 155409974

IUPAC1,3-diacetyloxypropan-2-yl 6-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3,4,6-trimethylheptanoate
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OC(C)(C)CC(C)C(C)CC(=O)OC(COC(C)=O)COC(C)=O)C(=O)OC2
InChIInChI=1S/C34H48O12/c1-19(10-12-26-31(39)30-27(18-44-33(30)40)22(4)32(26)41-9)11-13-28(37)46-34(7,8)15-21(3)20(2)14-29(38)45-25(16-42-23(5)35)17-43-24(6)36/h10,20-21,25,39H,11-18H2,1-9H3/b19-10+
InChIKeyTZOMFTWWDBGXLZ-VXLYETTFSA-N
MW648.75 g/mol
LogP5.06
Rot. Bonds17

About 1,3-diacetyloxypropan-2-yl 6-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3,4,6-trimethylheptanoate

1,3-diacetyloxypropan-2-yl 6-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3,4,6-trimethylheptanoate (PubChem CID 155409974) has the molecular formula C34H48O12 and a molecular weight of 648.75 g/mol. Its IUPAC name is 1,3-diacetyloxypropan-2-yl 6-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3,4,6-trimethylheptanoate.

Molecular Properties

Compound Name1,3-diacetyloxypropan-2-yl 6-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3,4,6-trimethylheptanoate
PubChem CID155409974
Molecular FormulaC34H48O12
Molecular Weight648.75 g/mol
Exact Mass648.31
IUPAC Name1,3-diacetyloxypropan-2-yl 6-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3,4,6-trimethylheptanoate
SMILESCOc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OC(C)(C)CC(C)C(C)CC(=O)OC(COC(C)=O)COC(C)=O)C(=O)OC2
InChIInChI=1S/C34H48O12/c1-19(10-12-26-31(39)30-27(18-44-33(30)40)22(4)32(26)41-9)11-13-28(37)46-34(7,8)15-21(3)20(2)14-29(38)45-25(16-42-23(5)35)17-43-24(6)36/h10,20-21,25,39H,11-18H2,1-9H3/b19-10+
InChIKeyTZOMFTWWDBGXLZ-VXLYETTFSA-N
XLogP5.06
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.75
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-diacetyloxypropan-2-yl 6-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3,4,6-trimethylheptanoate?
The IUPAC name of 1,3-diacetyloxypropan-2-yl 6-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3,4,6-trimethylheptanoate (CID 155409974) is 1,3-diacetyloxypropan-2-yl 6-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3,4,6-trimethylheptanoate.
What is the SMILES notation for 1,3-diacetyloxypropan-2-yl 6-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3,4,6-trimethylheptanoate?
The canonical SMILES for 1,3-diacetyloxypropan-2-yl 6-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3,4,6-trimethylheptanoate is COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OC(C)(C)CC(C)C(C)CC(=O)OC(COC(C)=O)COC(C)=O)C(=O)OC2.
What is the InChIKey of 1,3-diacetyloxypropan-2-yl 6-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3,4,6-trimethylheptanoate?
The InChIKey is TZOMFTWWDBGXLZ-VXLYETTFSA-N. The full InChI is InChI=1S/C34H48O12/c1-19(10-12-26-31(39)30-27(18-44-33(30)40)22(4)32(26)41-9)11-13-28(37)46-34(7,8)15-21(3)20(2)14-29(38)45-25(16-42-23(5)35)17-43-24(6)36/h10,20-21,25,39H,11-18H2,1-9H3/b19-10+.
What are the key properties of 1,3-diacetyloxypropan-2-yl 6-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3,4,6-trimethylheptanoate?
1,3-diacetyloxypropan-2-yl 6-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3,4,6-trimethylheptanoate has a molecular weight of 648.75 g/mol, XLogP of 5.06, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diacetyloxypropan-2-yl 6-[(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoyl]oxy-3,4,6-trimethylheptanoate is sourced from PubChem (CID 155409974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).