tert-butyl [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] carbonate

C24H36O5 — CID 20608187

IUPACtert-butyl [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] carbonate
SMILESCC1C(C)C2CC1C1C3CC(C(OC(=O)OC(C)(C)C)C4CCOC4=O)C(C3)C21
InChIInChI=1S/C24H36O5/c1-11-12(2)16-10-15(11)19-13-8-17(20(16)19)18(9-13)21(14-6-7-27-22(14)25)28-23(26)29-24(3,4)5/h11-21H,6-10H2,1-5H3
InChIKeyHCKQCVYVLJOORN-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.68
Rot. Bonds3

About tert-butyl [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] carbonate

tert-butyl [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] carbonate (PubChem CID 20608187) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is tert-butyl [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] carbonate.

Molecular Properties

Compound Nametert-butyl [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] carbonate
PubChem CID20608187
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Nametert-butyl [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] carbonate
SMILESCC1C(C)C2CC1C1C3CC(C(OC(=O)OC(C)(C)C)C4CCOC4=O)C(C3)C21
InChIInChI=1S/C24H36O5/c1-11-12(2)16-10-15(11)19-13-8-17(20(16)19)18(9-13)21(14-6-7-27-22(14)25)28-23(26)29-24(3,4)5/h11-21H,6-10H2,1-5H3
InChIKeyHCKQCVYVLJOORN-UHFFFAOYSA-N
XLogP4.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] carbonate?
The IUPAC name of tert-butyl [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] carbonate (CID 20608187) is tert-butyl [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] carbonate.
What is the SMILES notation for tert-butyl [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] carbonate?
The canonical SMILES for tert-butyl [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] carbonate is CC1C(C)C2CC1C1C3CC(C(OC(=O)OC(C)(C)C)C4CCOC4=O)C(C3)C21.
What is the InChIKey of tert-butyl [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] carbonate?
The InChIKey is HCKQCVYVLJOORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O5/c1-11-12(2)16-10-15(11)19-13-8-17(20(16)19)18(9-13)21(14-6-7-27-22(14)25)28-23(26)29-24(3,4)5/h11-21H,6-10H2,1-5H3.
What are the key properties of tert-butyl [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] carbonate?
tert-butyl [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] carbonate has a molecular weight of 404.55 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-(2-oxooxolan-3-yl)methyl] carbonate is sourced from PubChem (CID 20608187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).