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

C37H52O6 — CID 20671162

IUPAC(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate
SMILESCC(=O)C1CC2CC1C1C3CC(C(C)C3CC3C(=O)OC(=O)C3CCC(C)(C)C(=O)OC3(C)CC4CC3C3CCCC43)C21
InChIInChI=1S/C37H52O6/c1-17-24(28-15-25(17)31-19-11-26(18(2)38)27(12-19)32(28)31)14-29-23(33(39)42-34(29)40)9-10-36(3,4)35(41)43-37(5)16-20-13-30(37)22-8-6-7-21(20)22/h17,19-32H,6-16H2,1-5H3
InChIKeyYWWAGAPNAJIFQJ-UHFFFAOYSA-N
MW592.82 g/mol
LogP6.64
Rot. Bonds8

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

(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate (PubChem CID 20671162) has the molecular formula C37H52O6 and a molecular weight of 592.82 g/mol. Its IUPAC name is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate.

Molecular Properties

Compound Name(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate
PubChem CID20671162
Molecular FormulaC37H52O6
Molecular Weight592.82 g/mol
Exact Mass592.38
IUPAC Name(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate
SMILESCC(=O)C1CC2CC1C1C3CC(C(C)C3CC3C(=O)OC(=O)C3CCC(C)(C)C(=O)OC3(C)CC4CC3C3CCCC43)C21
InChIInChI=1S/C37H52O6/c1-17-24(28-15-25(17)31-19-11-26(18(2)38)27(12-19)32(28)31)14-29-23(33(39)42-34(29)40)9-10-36(3,4)35(41)43-37(5)16-20-13-30(37)22-8-6-7-21(20)22/h17,19-32H,6-16H2,1-5H3
InChIKeyYWWAGAPNAJIFQJ-UHFFFAOYSA-N
XLogP6.64
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.82
LogP ≤ 56.64
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) 4-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?
The IUPAC name of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate (CID 20671162) is (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate.
What is the SMILES notation for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?
The canonical SMILES for (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate is CC(=O)C1CC2CC1C1C3CC(C(C)C3CC3C(=O)OC(=O)C3CCC(C)(C)C(=O)OC3(C)CC4CC3C3CCCC43)C21.
What is the InChIKey of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?
The InChIKey is YWWAGAPNAJIFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52O6/c1-17-24(28-15-25(17)31-19-11-26(18(2)38)27(12-19)32(28)31)14-29-23(33(39)42-34(29)40)9-10-36(3,4)35(41)43-37(5)16-20-13-30(37)22-8-6-7-21(20)22/h17,19-32H,6-16H2,1-5H3.
What are the key properties of (8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate?
(8-methyl-8-tricyclo[5.2.1.02,6]decanyl) 4-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate has a molecular weight of 592.82 g/mol, XLogP of 6.64, 8 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) 4-[4-[(10-acetyl-5-methyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-2,5-dioxooxolan-3-yl]-2,2-dimethylbutanoate is sourced from PubChem (CID 20671162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).