tert-butyl 5-(9,10-dihydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

C27H42O6 — CID 21301984

IUPACtert-butyl 5-(9,10-dihydroxy-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(C(O)C3O)C2OC1C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1C
InChIInChI=1S/C27H42O6/c1-11-6-17-16-10-20(22(29)21(16)28)25(17)32-23(11)14-9-15-13-7-18(24(15)31-12(14)2)19(8-13)26(30)33-27(3,4)5/h11-25,28-29H,6-10H2,1-5H3
InChIKeyWSFUEJMTXXHWDQ-UHFFFAOYSA-N
MW462.63 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl 5-(9,10-dihydroxy-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-(9,10-dihydroxy-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 21301984) has the molecular formula C27H42O6 and a molecular weight of 462.63 g/mol. Its IUPAC name is tert-butyl 5-(9,10-dihydroxy-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-(9,10-dihydroxy-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 CID21301984
Molecular FormulaC27H42O6
Molecular Weight462.63 g/mol
Exact Mass462.30
IUPAC Nametert-butyl 5-(9,10-dihydroxy-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(C(O)C3O)C2OC1C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1C
InChIInChI=1S/C27H42O6/c1-11-6-17-16-10-20(22(29)21(16)28)25(17)32-23(11)14-9-15-13-7-18(24(15)31-12(14)2)19(8-13)26(30)33-27(3,4)5/h11-25,28-29H,6-10H2,1-5H3
InChIKeyWSFUEJMTXXHWDQ-UHFFFAOYSA-N
XLogP3.18
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.63
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-(9,10-dihydroxy-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(9,10-dihydroxy-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-(9,10-dihydroxy-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 21301984) is tert-butyl 5-(9,10-dihydroxy-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-(9,10-dihydroxy-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-(9,10-dihydroxy-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(C(O)C3O)C2OC1C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1C.
What is the InChIKey of tert-butyl 5-(9,10-dihydroxy-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 WSFUEJMTXXHWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O6/c1-11-6-17-16-10-20(22(29)21(16)28)25(17)32-23(11)14-9-15-13-7-18(24(15)31-12(14)2)19(8-13)26(30)33-27(3,4)5/h11-25,28-29H,6-10H2,1-5H3.
What are the key properties of tert-butyl 5-(9,10-dihydroxy-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-(9,10-dihydroxy-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 462.63 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(9,10-dihydroxy-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 21301984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).