tert-butyl 5-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

C27H42O5 — CID 21301981

IUPACtert-butyl 5-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
SMILESCC1CC2C3CC(O)C(C3)C2OC1C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1C
InChIInChI=1S/C27H42O5/c1-12-6-17-15-9-21(22(28)10-15)25(17)31-23(12)16-11-18-14-7-19(24(18)30-13(16)2)20(8-14)26(29)32-27(3,4)5/h12-25,28H,6-11H2,1-5H3
InChIKeyOWQRCSAKPMRGSZ-UHFFFAOYSA-N
MW446.63 g/mol
LogP4.20
Rot. Bonds2

About tert-butyl 5-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

tert-butyl 5-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (PubChem CID 21301981) has the molecular formula C27H42O5 and a molecular weight of 446.63 g/mol. Its IUPAC name is tert-butyl 5-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
PubChem CID21301981
Molecular FormulaC27H42O5
Molecular Weight446.63 g/mol
Exact Mass446.30
IUPAC Nametert-butyl 5-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
SMILESCC1CC2C3CC(O)C(C3)C2OC1C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1C
InChIInChI=1S/C27H42O5/c1-12-6-17-15-9-21(22(28)10-15)25(17)31-23(12)16-11-18-14-7-19(24(18)30-13(16)2)20(8-14)26(29)32-27(3,4)5/h12-25,28H,6-11H2,1-5H3
InChIKeyOWQRCSAKPMRGSZ-UHFFFAOYSA-N
XLogP4.20
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The IUPAC name of tert-butyl 5-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (CID 21301981) is tert-butyl 5-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.
What is the SMILES notation for tert-butyl 5-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The canonical SMILES for tert-butyl 5-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is CC1CC2C3CC(O)C(C3)C2OC1C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1C.
What is the InChIKey of tert-butyl 5-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The InChIKey is OWQRCSAKPMRGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O5/c1-12-6-17-15-9-21(22(28)10-15)25(17)31-23(12)16-11-18-14-7-19(24(18)30-13(16)2)20(8-14)26(29)32-27(3,4)5/h12-25,28H,6-11H2,1-5H3.
What are the key properties of tert-butyl 5-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
tert-butyl 5-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate has a molecular weight of 446.63 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is sourced from PubChem (CID 21301981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).