tert-butyl 5-[3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

C32H50O6 — CID 21301985

IUPACtert-butyl 5-[3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
SMILESCC1CC2C3CC(O)C(C3)C2OC1C1CCCOC1C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1C
InChIInChI=1S/C32H50O6/c1-15-9-21-18-12-25(26(33)13-18)30(21)37-27(15)19-7-6-8-35-28(19)20-14-22-17-10-23(29(22)36-16(20)2)24(11-17)31(34)38-32(3,4)5/h15-30,33H,6-14H2,1-5H3
InChIKeyGZUPMXQMXMURLV-UHFFFAOYSA-N
MW530.75 g/mol
LogP5.00
Rot. Bonds3

About tert-butyl 5-[3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate

tert-butyl 5-[3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (PubChem CID 21301985) has the molecular formula C32H50O6 and a molecular weight of 530.75 g/mol. Its IUPAC name is tert-butyl 5-[3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
PubChem CID21301985
Molecular FormulaC32H50O6
Molecular Weight530.75 g/mol
Exact Mass530.36
IUPAC Nametert-butyl 5-[3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
SMILESCC1CC2C3CC(O)C(C3)C2OC1C1CCCOC1C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1C
InChIInChI=1S/C32H50O6/c1-15-9-21-18-12-25(26(33)13-18)30(21)37-27(15)19-7-6-8-35-28(19)20-14-22-17-10-23(29(22)36-16(20)2)24(11-17)31(34)38-32(3,4)5/h15-30,33H,6-14H2,1-5H3
InChIKeyGZUPMXQMXMURLV-UHFFFAOYSA-N
XLogP5.00
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.75
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-[3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-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-[3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The IUPAC name of tert-butyl 5-[3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate (CID 21301985) is tert-butyl 5-[3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate.
What is the SMILES notation for tert-butyl 5-[3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The canonical SMILES for tert-butyl 5-[3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is CC1CC2C3CC(O)C(C3)C2OC1C1CCCOC1C1CC2C3CC(C(=O)OC(C)(C)C)C(C3)C2OC1C.
What is the InChIKey of tert-butyl 5-[3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
The InChIKey is GZUPMXQMXMURLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50O6/c1-15-9-21-18-12-25(26(33)13-18)30(21)37-27(15)19-7-6-8-35-28(19)20-14-22-17-10-23(29(22)36-16(20)2)24(11-17)31(34)38-32(3,4)5/h15-30,33H,6-14H2,1-5H3.
What are the key properties of tert-butyl 5-[3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate?
tert-butyl 5-[3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate has a molecular weight of 530.75 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[3-(10-hydroxy-5-methyl-3-oxatricyclo[6.2.1.02,7]undecan-4-yl)oxan-2-yl]-4-methyl-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate is sourced from PubChem (CID 21301985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).