methyl (1S,4R,5S,7R,8R)-7-hydroxy-5-(3-phenylpropyl)tricyclo[5.3.0.04,8]decane-1-carboxylate

C21H28O3 — CID 129011732

IUPACmethyl (1S,4R,5S,7R,8R)-7-hydroxy-5-(3-phenylpropyl)tricyclo[5.3.0.04,8]decane-1-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H]3[C@@H](CCCc4ccccc4)C[C@@]1(O)[C@@H]3CC2
InChIInChI=1S/C21H28O3/c1-24-19(22)20-12-10-17-16(14-21(20,23)18(17)11-13-20)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,16-18,23H,5,8-14H2,1H3/t16-,17+,18+,20+,21+/m0/s1
InChIKeyXXQWXKHJEHVATP-QOLKULSZSA-N
MW328.45 g/mol
LogP3.74
Rot. Bonds5

About methyl (1S,4R,5S,7R,8R)-7-hydroxy-5-(3-phenylpropyl)tricyclo[5.3.0.04,8]decane-1-carboxylate

methyl (1S,4R,5S,7R,8R)-7-hydroxy-5-(3-phenylpropyl)tricyclo[5.3.0.04,8]decane-1-carboxylate (PubChem CID 129011732) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is methyl (1S,4R,5S,7R,8R)-7-hydroxy-5-(3-phenylpropyl)tricyclo[5.3.0.04,8]decane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,5S,7R,8R)-7-hydroxy-5-(3-phenylpropyl)tricyclo[5.3.0.04,8]decane-1-carboxylate
PubChem CID129011732
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Namemethyl (1S,4R,5S,7R,8R)-7-hydroxy-5-(3-phenylpropyl)tricyclo[5.3.0.04,8]decane-1-carboxylate
SMILESCOC(=O)[C@]12CC[C@@H]3[C@@H](CCCc4ccccc4)C[C@@]1(O)[C@@H]3CC2
InChIInChI=1S/C21H28O3/c1-24-19(22)20-12-10-17-16(14-21(20,23)18(17)11-13-20)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,16-18,23H,5,8-14H2,1H3/t16-,17+,18+,20+,21+/m0/s1
InChIKeyXXQWXKHJEHVATP-QOLKULSZSA-N
XLogP3.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,5S,7R,8R)-7-hydroxy-5-(3-phenylpropyl)tricyclo[5.3.0.04,8]decane-1-carboxylate?
The IUPAC name of methyl (1S,4R,5S,7R,8R)-7-hydroxy-5-(3-phenylpropyl)tricyclo[5.3.0.04,8]decane-1-carboxylate (CID 129011732) is methyl (1S,4R,5S,7R,8R)-7-hydroxy-5-(3-phenylpropyl)tricyclo[5.3.0.04,8]decane-1-carboxylate.
What is the SMILES notation for methyl (1S,4R,5S,7R,8R)-7-hydroxy-5-(3-phenylpropyl)tricyclo[5.3.0.04,8]decane-1-carboxylate?
The canonical SMILES for methyl (1S,4R,5S,7R,8R)-7-hydroxy-5-(3-phenylpropyl)tricyclo[5.3.0.04,8]decane-1-carboxylate is COC(=O)[C@]12CC[C@@H]3[C@@H](CCCc4ccccc4)C[C@@]1(O)[C@@H]3CC2.
What is the InChIKey of methyl (1S,4R,5S,7R,8R)-7-hydroxy-5-(3-phenylpropyl)tricyclo[5.3.0.04,8]decane-1-carboxylate?
The InChIKey is XXQWXKHJEHVATP-QOLKULSZSA-N. The full InChI is InChI=1S/C21H28O3/c1-24-19(22)20-12-10-17-16(14-21(20,23)18(17)11-13-20)9-5-8-15-6-3-2-4-7-15/h2-4,6-7,16-18,23H,5,8-14H2,1H3/t16-,17+,18+,20+,21+/m0/s1.
What are the key properties of methyl (1S,4R,5S,7R,8R)-7-hydroxy-5-(3-phenylpropyl)tricyclo[5.3.0.04,8]decane-1-carboxylate?
methyl (1S,4R,5S,7R,8R)-7-hydroxy-5-(3-phenylpropyl)tricyclo[5.3.0.04,8]decane-1-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,5S,7R,8R)-7-hydroxy-5-(3-phenylpropyl)tricyclo[5.3.0.04,8]decane-1-carboxylate is sourced from PubChem (CID 129011732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).