(5-hydroxy-2,3-dihydro-1H-inden-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate

C45H62O10 — CID 160834120

IUPAC(5-hydroxy-2,3-dihydro-1H-inden-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCCCc2ccccc21.CCC(C)(C)C(=O)OC1Cc2ccc(O)cc2C1
InChIInChI=1S/C17H24O2.C15H20O3.C13H18O5/c1-4-17(2,3)16(18)19-15-12-8-6-10-13-9-5-7-11-14(13)15;1-4-15(2,3)14(17)18-13-8-10-5-6-12(16)7-11(10)9-13;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h5,7,9,11,15H,4,6,8,10,12H2,1-3H3;5-7,13,16H,4,8-9H2,1-3H3;6-10H,4-5H2,1-3H3
InChIKeySHEMYDCLFFJWJJ-UHFFFAOYSA-N
MW762.98 g/mol
LogP8.32
Rot. Bonds9

About (5-hydroxy-2,3-dihydro-1H-inden-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate

(5-hydroxy-2,3-dihydro-1H-inden-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate (PubChem CID 160834120) has the molecular formula C45H62O10 and a molecular weight of 762.98 g/mol. Its IUPAC name is (5-hydroxy-2,3-dihydro-1H-inden-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(5-hydroxy-2,3-dihydro-1H-inden-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate
PubChem CID160834120
Molecular FormulaC45H62O10
Molecular Weight762.98 g/mol
Exact Mass762.43
IUPAC Name(5-hydroxy-2,3-dihydro-1H-inden-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCCCc2ccccc21.CCC(C)(C)C(=O)OC1Cc2ccc(O)cc2C1
InChIInChI=1S/C17H24O2.C15H20O3.C13H18O5/c1-4-17(2,3)16(18)19-15-12-8-6-10-13-9-5-7-11-14(13)15;1-4-15(2,3)14(17)18-13-8-10-5-6-12(16)7-11(10)9-13;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h5,7,9,11,15H,4,6,8,10,12H2,1-3H3;5-7,13,16H,4,8-9H2,1-3H3;6-10H,4-5H2,1-3H3
InChIKeySHEMYDCLFFJWJJ-UHFFFAOYSA-N
XLogP8.32
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.98
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2,3-dihydro-1H-inden-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate?
The IUPAC name of (5-hydroxy-2,3-dihydro-1H-inden-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate (CID 160834120) is (5-hydroxy-2,3-dihydro-1H-inden-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate.
What is the SMILES notation for (5-hydroxy-2,3-dihydro-1H-inden-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate?
The canonical SMILES for (5-hydroxy-2,3-dihydro-1H-inden-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3O2.CCC(C)(C)C(=O)OC1CCCCc2ccccc21.CCC(C)(C)C(=O)OC1Cc2ccc(O)cc2C1.
What is the InChIKey of (5-hydroxy-2,3-dihydro-1H-inden-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate?
The InChIKey is SHEMYDCLFFJWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2.C15H20O3.C13H18O5/c1-4-17(2,3)16(18)19-15-12-8-6-10-13-9-5-7-11-14(13)15;1-4-15(2,3)14(17)18-13-8-10-5-6-12(16)7-11(10)9-13;1-4-13(2,3)12(15)18-9-7-5-6-8(16-7)10(9)17-11(6)14/h5,7,9,11,15H,4,6,8,10,12H2,1-3H3;5-7,13,16H,4,8-9H2,1-3H3;6-10H,4-5H2,1-3H3.
What are the key properties of (5-hydroxy-2,3-dihydro-1H-inden-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate?
(5-hydroxy-2,3-dihydro-1H-inden-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate has a molecular weight of 762.98 g/mol, XLogP of 8.32, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2,3-dihydro-1H-inden-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 160834120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).