5-O-tert-butyl 1-O-(2-hydroxycyclohexyl) 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentanedioate

C25H42O5 — CID 58980545

IUPAC5-O-tert-butyl 1-O-(2-hydroxycyclohexyl) 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentanedioate
SMILESCC(CC(CC1C2CCC(C2)C1C)C(=O)OC(C)(C)C)C(=O)OC1CCCCC1O
InChIInChI=1S/C25H42O5/c1-15(23(27)29-22-9-7-6-8-21(22)26)12-19(24(28)30-25(3,4)5)14-20-16(2)17-10-11-18(20)13-17/h15-22,26H,6-14H2,1-5H3
InChIKeyJYPDNIFIRWCGDT-UHFFFAOYSA-N
MW422.61 g/mol
LogP4.89
Rot. Bonds7

About 5-O-tert-butyl 1-O-(2-hydroxycyclohexyl) 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentanedioate

5-O-tert-butyl 1-O-(2-hydroxycyclohexyl) 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentanedioate (PubChem CID 58980545) has the molecular formula C25H42O5 and a molecular weight of 422.61 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-(2-hydroxycyclohexyl) 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-(2-hydroxycyclohexyl) 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentanedioate
PubChem CID58980545
Molecular FormulaC25H42O5
Molecular Weight422.61 g/mol
Exact Mass422.30
IUPAC Name5-O-tert-butyl 1-O-(2-hydroxycyclohexyl) 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentanedioate
SMILESCC(CC(CC1C2CCC(C2)C1C)C(=O)OC(C)(C)C)C(=O)OC1CCCCC1O
InChIInChI=1S/C25H42O5/c1-15(23(27)29-22-9-7-6-8-21(22)26)12-19(24(28)30-25(3,4)5)14-20-16(2)17-10-11-18(20)13-17/h15-22,26H,6-14H2,1-5H3
InChIKeyJYPDNIFIRWCGDT-UHFFFAOYSA-N
XLogP4.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.61
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-(2-hydroxycyclohexyl) 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-(2-hydroxycyclohexyl) 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentanedioate (CID 58980545) is 5-O-tert-butyl 1-O-(2-hydroxycyclohexyl) 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-(2-hydroxycyclohexyl) 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-(2-hydroxycyclohexyl) 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentanedioate is CC(CC(CC1C2CCC(C2)C1C)C(=O)OC(C)(C)C)C(=O)OC1CCCCC1O.
What is the InChIKey of 5-O-tert-butyl 1-O-(2-hydroxycyclohexyl) 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentanedioate?
The InChIKey is JYPDNIFIRWCGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O5/c1-15(23(27)29-22-9-7-6-8-21(22)26)12-19(24(28)30-25(3,4)5)14-20-16(2)17-10-11-18(20)13-17/h15-22,26H,6-14H2,1-5H3.
What are the key properties of 5-O-tert-butyl 1-O-(2-hydroxycyclohexyl) 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentanedioate?
5-O-tert-butyl 1-O-(2-hydroxycyclohexyl) 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentanedioate has a molecular weight of 422.61 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-(2-hydroxycyclohexyl) 2-methyl-4-[(3-methyl-2-bicyclo[2.2.1]heptanyl)methyl]pentanedioate is sourced from PubChem (CID 58980545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).