(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate

C35H48O6 — CID 20676846

IUPAC(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate
SMILESCC(=O)C1CC2CC1CC21CC2CC1C(C)C2C1C(=O)OC(=O)C1CC(C)C(=O)OC1(C)CC2CC1C1CCCC21
InChIInChI=1S/C35H48O6/c1-16(31(37)41-34(4)13-20-10-28(34)24-7-5-6-23(20)24)8-26-30(33(39)40-32(26)38)29-17(2)27-11-21(29)15-35(27)14-19-9-22(35)12-25(19)18(3)36/h16-17,19-30H,5-15H2,1-4H3
InChIKeyWZYSJIHWICGVIY-UHFFFAOYSA-N
MW564.76 g/mol
LogP6.00
Rot. Bonds6

About (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate

(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate (PubChem CID 20676846) has the molecular formula C35H48O6 and a molecular weight of 564.76 g/mol. Its IUPAC name is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Name(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate
PubChem CID20676846
Molecular FormulaC35H48O6
Molecular Weight564.76 g/mol
Exact Mass564.35
IUPAC Name(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate
SMILESCC(=O)C1CC2CC1CC21CC2CC1C(C)C2C1C(=O)OC(=O)C1CC(C)C(=O)OC1(C)CC2CC1C1CCCC21
InChIInChI=1S/C35H48O6/c1-16(31(37)41-34(4)13-20-10-28(34)24-7-5-6-23(20)24)8-26-30(33(39)40-32(26)38)29-17(2)27-11-21(29)15-35(27)14-19-9-22(35)12-25(19)18(3)36/h16-17,19-30H,5-15H2,1-4H3
InChIKeyWZYSJIHWICGVIY-UHFFFAOYSA-N
XLogP6.00
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.76
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate?
The IUPAC name of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate (CID 20676846) is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate.
What is the SMILES notation for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate?
The canonical SMILES for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate is CC(=O)C1CC2CC1CC21CC2CC1C(C)C2C1C(=O)OC(=O)C1CC(C)C(=O)OC1(C)CC2CC1C1CCCC21.
What is the InChIKey of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate?
The InChIKey is WZYSJIHWICGVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48O6/c1-16(31(37)41-34(4)13-20-10-28(34)24-7-5-6-23(20)24)8-26-30(33(39)40-32(26)38)29-17(2)27-11-21(29)15-35(27)14-19-9-22(35)12-25(19)18(3)36/h16-17,19-30H,5-15H2,1-4H3.
What are the key properties of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate?
(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate has a molecular weight of 564.76 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(5-acetyl-3'-methyl-2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,5-dioxooxolan-3-yl]-2-methylpropanoate is sourced from PubChem (CID 20676846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).