[(1S,3R,6S,7R,8S)-7-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxymethoxy]-5,5,11,11-tetramethyl-2-oxo-6-(phenylmethoxymethoxy)-3-bicyclo[6.2.1]undecanyl] benzoate

C41H52O10 — CID 10604800

IUPAC[(1S,3R,6S,7R,8S)-7-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxymethoxy]-5,5,11,11-tetramethyl-2-oxo-6-(phenylmethoxymethoxy)-3-bicyclo[6.2.1]undecanyl] benzoate
SMILESCOCO[C@H]1[C@@H](OCOCc2ccccc2)C(C)(C)C[C@@H](OC(=O)c2ccccc2)C(=O)[C@]2(OCOCc3ccc(OC)cc3)CC[C@H]1C2(C)C
InChIInChI=1S/C41H52O10/c1-39(2)23-34(51-38(43)31-15-11-8-12-16-31)36(42)41(50-28-47-25-30-17-19-32(45-6)20-18-30)22-21-33(40(41,3)4)35(48-26-44-5)37(39)49-27-46-24-29-13-9-7-10-14-29/h7-20,33-35,37H,21-28H2,1-6H3/t33-,34-,35-,37-,41-/m1/s1
InChIKeyYKQKWBXZLLZCFZ-PXDBQEPASA-N
MW704.86 g/mol
LogP7.13
Rot. Bonds16

About [(1S,3R,6S,7R,8S)-7-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxymethoxy]-5,5,11,11-tetramethyl-2-oxo-6-(phenylmethoxymethoxy)-3-bicyclo[6.2.1]undecanyl] benzoate

[(1S,3R,6S,7R,8S)-7-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxymethoxy]-5,5,11,11-tetramethyl-2-oxo-6-(phenylmethoxymethoxy)-3-bicyclo[6.2.1]undecanyl] benzoate (PubChem CID 10604800) has the molecular formula C41H52O10 and a molecular weight of 704.86 g/mol. Its IUPAC name is [(1S,3R,6S,7R,8S)-7-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxymethoxy]-5,5,11,11-tetramethyl-2-oxo-6-(phenylmethoxymethoxy)-3-bicyclo[6.2.1]undecanyl] benzoate.

Molecular Properties

Compound Name[(1S,3R,6S,7R,8S)-7-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxymethoxy]-5,5,11,11-tetramethyl-2-oxo-6-(phenylmethoxymethoxy)-3-bicyclo[6.2.1]undecanyl] benzoate
PubChem CID10604800
Molecular FormulaC41H52O10
Molecular Weight704.86 g/mol
Exact Mass704.36
IUPAC Name[(1S,3R,6S,7R,8S)-7-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxymethoxy]-5,5,11,11-tetramethyl-2-oxo-6-(phenylmethoxymethoxy)-3-bicyclo[6.2.1]undecanyl] benzoate
SMILESCOCO[C@H]1[C@@H](OCOCc2ccccc2)C(C)(C)C[C@@H](OC(=O)c2ccccc2)C(=O)[C@]2(OCOCc3ccc(OC)cc3)CC[C@H]1C2(C)C
InChIInChI=1S/C41H52O10/c1-39(2)23-34(51-38(43)31-15-11-8-12-16-31)36(42)41(50-28-47-25-30-17-19-32(45-6)20-18-30)22-21-33(40(41,3)4)35(48-26-44-5)37(39)49-27-46-24-29-13-9-7-10-14-29/h7-20,33-35,37H,21-28H2,1-6H3/t33-,34-,35-,37-,41-/m1/s1
InChIKeyYKQKWBXZLLZCFZ-PXDBQEPASA-N
XLogP7.13
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.86
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(1S,3R,6S,7R,8S)-7-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxymethoxy]-5,5,11,11-tetramethyl-2-oxo-6-(phenylmethoxymethoxy)-3-bicyclo[6.2.1]undecanyl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,7R,8S)-7-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxymethoxy]-5,5,11,11-tetramethyl-2-oxo-6-(phenylmethoxymethoxy)-3-bicyclo[6.2.1]undecanyl] benzoate?
The IUPAC name of [(1S,3R,6S,7R,8S)-7-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxymethoxy]-5,5,11,11-tetramethyl-2-oxo-6-(phenylmethoxymethoxy)-3-bicyclo[6.2.1]undecanyl] benzoate (CID 10604800) is [(1S,3R,6S,7R,8S)-7-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxymethoxy]-5,5,11,11-tetramethyl-2-oxo-6-(phenylmethoxymethoxy)-3-bicyclo[6.2.1]undecanyl] benzoate.
What is the SMILES notation for [(1S,3R,6S,7R,8S)-7-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxymethoxy]-5,5,11,11-tetramethyl-2-oxo-6-(phenylmethoxymethoxy)-3-bicyclo[6.2.1]undecanyl] benzoate?
The canonical SMILES for [(1S,3R,6S,7R,8S)-7-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxymethoxy]-5,5,11,11-tetramethyl-2-oxo-6-(phenylmethoxymethoxy)-3-bicyclo[6.2.1]undecanyl] benzoate is COCO[C@H]1[C@@H](OCOCc2ccccc2)C(C)(C)C[C@@H](OC(=O)c2ccccc2)C(=O)[C@]2(OCOCc3ccc(OC)cc3)CC[C@H]1C2(C)C.
What is the InChIKey of [(1S,3R,6S,7R,8S)-7-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxymethoxy]-5,5,11,11-tetramethyl-2-oxo-6-(phenylmethoxymethoxy)-3-bicyclo[6.2.1]undecanyl] benzoate?
The InChIKey is YKQKWBXZLLZCFZ-PXDBQEPASA-N. The full InChI is InChI=1S/C41H52O10/c1-39(2)23-34(51-38(43)31-15-11-8-12-16-31)36(42)41(50-28-47-25-30-17-19-32(45-6)20-18-30)22-21-33(40(41,3)4)35(48-26-44-5)37(39)49-27-46-24-29-13-9-7-10-14-29/h7-20,33-35,37H,21-28H2,1-6H3/t33-,34-,35-,37-,41-/m1/s1.
What are the key properties of [(1S,3R,6S,7R,8S)-7-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxymethoxy]-5,5,11,11-tetramethyl-2-oxo-6-(phenylmethoxymethoxy)-3-bicyclo[6.2.1]undecanyl] benzoate?
[(1S,3R,6S,7R,8S)-7-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxymethoxy]-5,5,11,11-tetramethyl-2-oxo-6-(phenylmethoxymethoxy)-3-bicyclo[6.2.1]undecanyl] benzoate has a molecular weight of 704.86 g/mol, XLogP of 7.13, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,6S,7R,8S)-7-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxymethoxy]-5,5,11,11-tetramethyl-2-oxo-6-(phenylmethoxymethoxy)-3-bicyclo[6.2.1]undecanyl] benzoate is sourced from PubChem (CID 10604800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).