6-O-tert-butyl 4-O-methyl 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 10-hydroxy-3,5,7,9,9-pentamethylundec-10-ene-2,4,6-tricarboxylate

C34H58O7 — CID 20632529

IUPAC6-O-tert-butyl 4-O-methyl 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 10-hydroxy-3,5,7,9,9-pentamethylundec-10-ene-2,4,6-tricarboxylate
SMILESC=C(O)C(C)(C)CC(C)(CC(C)(CC(C)(CC)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C34H58O7/c1-15-31(10,26(37)40-24-18-23-16-17-34(24,13)30(23,8)9)20-33(12,25(36)39-14)21-32(11,19-29(6,7)22(2)35)27(38)41-28(3,4)5/h23-24,35H,2,15-21H2,1,3-14H3
InChIKeyXRLCABAMUDFICV-UHFFFAOYSA-N
MW578.83 g/mol
LogP7.96
Rot. Bonds12

About 6-O-tert-butyl 4-O-methyl 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 10-hydroxy-3,5,7,9,9-pentamethylundec-10-ene-2,4,6-tricarboxylate

6-O-tert-butyl 4-O-methyl 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 10-hydroxy-3,5,7,9,9-pentamethylundec-10-ene-2,4,6-tricarboxylate (PubChem CID 20632529) has the molecular formula C34H58O7 and a molecular weight of 578.83 g/mol. Its IUPAC name is 6-O-tert-butyl 4-O-methyl 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 10-hydroxy-3,5,7,9,9-pentamethylundec-10-ene-2,4,6-tricarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 4-O-methyl 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 10-hydroxy-3,5,7,9,9-pentamethylundec-10-ene-2,4,6-tricarboxylate
PubChem CID20632529
Molecular FormulaC34H58O7
Molecular Weight578.83 g/mol
Exact Mass578.42
IUPAC Name6-O-tert-butyl 4-O-methyl 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 10-hydroxy-3,5,7,9,9-pentamethylundec-10-ene-2,4,6-tricarboxylate
SMILESC=C(O)C(C)(C)CC(C)(CC(C)(CC(C)(CC)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C34H58O7/c1-15-31(10,26(37)40-24-18-23-16-17-34(24,13)30(23,8)9)20-33(12,25(36)39-14)21-32(11,19-29(6,7)22(2)35)27(38)41-28(3,4)5/h23-24,35H,2,15-21H2,1,3-14H3
InChIKeyXRLCABAMUDFICV-UHFFFAOYSA-N
XLogP7.96
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.83
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 4-O-methyl 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 10-hydroxy-3,5,7,9,9-pentamethylundec-10-ene-2,4,6-tricarboxylate?
The IUPAC name of 6-O-tert-butyl 4-O-methyl 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 10-hydroxy-3,5,7,9,9-pentamethylundec-10-ene-2,4,6-tricarboxylate (CID 20632529) is 6-O-tert-butyl 4-O-methyl 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 10-hydroxy-3,5,7,9,9-pentamethylundec-10-ene-2,4,6-tricarboxylate.
What is the SMILES notation for 6-O-tert-butyl 4-O-methyl 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 10-hydroxy-3,5,7,9,9-pentamethylundec-10-ene-2,4,6-tricarboxylate?
The canonical SMILES for 6-O-tert-butyl 4-O-methyl 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 10-hydroxy-3,5,7,9,9-pentamethylundec-10-ene-2,4,6-tricarboxylate is C=C(O)C(C)(C)CC(C)(CC(C)(CC(C)(CC)C(=O)OC1CC2CCC1(C)C2(C)C)C(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of 6-O-tert-butyl 4-O-methyl 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 10-hydroxy-3,5,7,9,9-pentamethylundec-10-ene-2,4,6-tricarboxylate?
The InChIKey is XRLCABAMUDFICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58O7/c1-15-31(10,26(37)40-24-18-23-16-17-34(24,13)30(23,8)9)20-33(12,25(36)39-14)21-32(11,19-29(6,7)22(2)35)27(38)41-28(3,4)5/h23-24,35H,2,15-21H2,1,3-14H3.
What are the key properties of 6-O-tert-butyl 4-O-methyl 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 10-hydroxy-3,5,7,9,9-pentamethylundec-10-ene-2,4,6-tricarboxylate?
6-O-tert-butyl 4-O-methyl 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 10-hydroxy-3,5,7,9,9-pentamethylundec-10-ene-2,4,6-tricarboxylate has a molecular weight of 578.83 g/mol, XLogP of 7.96, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 4-O-methyl 2-O-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 10-hydroxy-3,5,7,9,9-pentamethylundec-10-ene-2,4,6-tricarboxylate is sourced from PubChem (CID 20632529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).