(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate

C35H48O6 — CID 20688295

IUPAC(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
SMILESCC(=O)C1CC2CC1C1C3CC(C(C)C3C3C(=O)OC(=O)C3CC(C)(C)C(=O)OC3(C)CC4CC3C3CCCC43)C21
InChIInChI=1S/C35H48O6/c1-15-21-12-24(29-23-10-17(28(21)29)9-22(23)16(2)36)27(15)30-25(31(37)40-32(30)38)14-34(3,4)33(39)41-35(5)13-18-11-26(35)20-8-6-7-19(18)20/h15,17-30H,6-14H2,1-5H3
InChIKeyRCCNOHRZEVPYGL-UHFFFAOYSA-N
MW564.76 g/mol
LogP5.86
Rot. Bonds6

About (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate

(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate (PubChem CID 20688295) 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-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Name(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
PubChem CID20688295
Molecular FormulaC35H48O6
Molecular Weight564.76 g/mol
Exact Mass564.35
IUPAC Name(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate
SMILESCC(=O)C1CC2CC1C1C3CC(C(C)C3C3C(=O)OC(=O)C3CC(C)(C)C(=O)OC3(C)CC4CC3C3CCCC43)C21
InChIInChI=1S/C35H48O6/c1-15-21-12-24(29-23-10-17(28(21)29)9-22(23)16(2)36)27(15)30-25(31(37)40-32(30)38)14-34(3,4)33(39)41-35(5)13-18-11-26(35)20-8-6-7-19(18)20/h15,17-30H,6-14H2,1-5H3
InChIKeyRCCNOHRZEVPYGL-UHFFFAOYSA-N
XLogP5.86
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 ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cyclooctane_1', '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-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate?
The IUPAC name of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate (CID 20688295) is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate.
What is the SMILES notation for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate?
The canonical SMILES for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate is CC(=O)C1CC2CC1C1C3CC(C(C)C3C3C(=O)OC(=O)C3CC(C)(C)C(=O)OC3(C)CC4CC3C3CCCC43)C21.
What is the InChIKey of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate?
The InChIKey is RCCNOHRZEVPYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48O6/c1-15-21-12-24(29-23-10-17(28(21)29)9-22(23)16(2)36)27(15)30-25(31(37)40-32(30)38)14-34(3,4)33(39)41-35(5)13-18-11-26(35)20-8-6-7-19(18)20/h15,17-30H,6-14H2,1-5H3.
What are the key properties of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate?
(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 3-[4-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate has a molecular weight of 564.76 g/mol, XLogP of 5.86, 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-(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-2,5-dioxooxolan-3-yl]-2,2-dimethylpropanoate is sourced from PubChem (CID 20688295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).