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Benzyl (2R)-2-benzyl-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]propanoate

C27H34O3S — CID 135005348

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACbenzyl (2R)-2-benzyl-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]propanoate
SMILESCC1(C)C2CCC1(CSC[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(O)C2
InChIInChI=1S/C27H34O3S/c1-26(2)23-13-14-27(26,24(28)16-23)19-31-18-22(15-20-9-5-3-6-10-20)25(29)30-17-21-11-7-4-8-12-21/h3-12,22-24,28H,13-19H2,1-2H3/t22-,23?,24?,27?/m0/s1
InChIKeyJOSTWSKGWGLRHD-DKIQPJTHSA-N
MW438.63 g/mol
LogP5.51
Rot. Bonds9

About Benzyl (2R)-2-benzyl-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]propanoate

Benzyl (2R)-2-benzyl-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]propanoate (PubChem CID 135005348) has the molecular formula C27H34O3S and a molecular weight of 438.63 g/mol. Its IUPAC name is benzyl (2R)-2-benzyl-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]propanoate.

Molecular Properties

Compound NameBenzyl (2R)-2-benzyl-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]propanoate
PubChem CID135005348
Molecular FormulaC27H34O3S
Molecular Weight438.63 g/mol
Exact Mass438.22
IUPAC Namebenzyl (2R)-2-benzyl-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]propanoate
SMILESCC1(C)C2CCC1(CSC[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(O)C2
InChIInChI=1S/C27H34O3S/c1-26(2)23-13-14-27(26,24(28)16-23)19-31-18-22(15-20-9-5-3-6-10-20)25(29)30-17-21-11-7-4-8-12-21/h3-12,22-24,28H,13-19H2,1-2H3/t22-,23?,24?,27?/m0/s1
InChIKeyJOSTWSKGWGLRHD-DKIQPJTHSA-N
XLogP5.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.63
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Benzyl (2R)-2-benzyl-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]propanoate?
The IUPAC name of Benzyl (2R)-2-benzyl-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]propanoate (CID 135005348) is benzyl (2R)-2-benzyl-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]propanoate.
What is the SMILES notation for Benzyl (2R)-2-benzyl-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]propanoate?
The canonical SMILES for Benzyl (2R)-2-benzyl-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]propanoate is CC1(C)C2CCC1(CSC[C@H](Cc1ccccc1)C(=O)OCc1ccccc1)C(O)C2.
What is the InChIKey of Benzyl (2R)-2-benzyl-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]propanoate?
The InChIKey is JOSTWSKGWGLRHD-DKIQPJTHSA-N. The full InChI is InChI=1S/C27H34O3S/c1-26(2)23-13-14-27(26,24(28)16-23)19-31-18-22(15-20-9-5-3-6-10-20)25(29)30-17-21-11-7-4-8-12-21/h3-12,22-24,28H,13-19H2,1-2H3/t22-,23?,24?,27?/m0/s1.
What are the key properties of Benzyl (2R)-2-benzyl-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]propanoate?
Benzyl (2R)-2-benzyl-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]propanoate has a molecular weight of 438.63 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Benzyl (2R)-2-benzyl-3-[(2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl)methylsulfanyl]propanoate is sourced from PubChem (CID 135005348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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