methyl 4-[(1S,3S,5R,7S,9R)-3-hydroxy-2-methyl-3-tetracyclo[5.3.1.02,5.04,9]undecanyl]benzoate

C20H24O3 — CID 177407725

IUPACmethyl 4-[(1S,3S,5R,7S,9R)-3-hydroxy-2-methyl-3-tetracyclo[5.3.1.02,5.04,9]undecanyl]benzoate
SMILESCOC(=O)c1ccc(C2(O)C3[C@@H]4C[C@H]5C[C@@H](C4)C2(C)[C@@H]3C5)cc1
InChIInChI=1S/C20H24O3/c1-19-15-8-11-7-13(10-15)17(16(19)9-11)20(19,22)14-5-3-12(4-6-14)18(21)23-2/h3-6,11,13,15-17,22H,7-10H2,1-2H3/t11-,13+,15-,16+,17?,19?,20?/m0/s1
InChIKeyKMSHFAINHHZNSL-XHPKTQJHSA-N
MW312.41 g/mol
LogP3.36
Rot. Bonds2

About methyl 4-[(1S,3S,5R,7S,9R)-3-hydroxy-2-methyl-3-tetracyclo[5.3.1.02,5.04,9]undecanyl]benzoate

methyl 4-[(1S,3S,5R,7S,9R)-3-hydroxy-2-methyl-3-tetracyclo[5.3.1.02,5.04,9]undecanyl]benzoate (PubChem CID 177407725) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl 4-[(1S,3S,5R,7S,9R)-3-hydroxy-2-methyl-3-tetracyclo[5.3.1.02,5.04,9]undecanyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S,3S,5R,7S,9R)-3-hydroxy-2-methyl-3-tetracyclo[5.3.1.02,5.04,9]undecanyl]benzoate
PubChem CID177407725
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Namemethyl 4-[(1S,3S,5R,7S,9R)-3-hydroxy-2-methyl-3-tetracyclo[5.3.1.02,5.04,9]undecanyl]benzoate
SMILESCOC(=O)c1ccc(C2(O)C3[C@@H]4C[C@H]5C[C@@H](C4)C2(C)[C@@H]3C5)cc1
InChIInChI=1S/C20H24O3/c1-19-15-8-11-7-13(10-15)17(16(19)9-11)20(19,22)14-5-3-12(4-6-14)18(21)23-2/h3-6,11,13,15-17,22H,7-10H2,1-2H3/t11-,13+,15-,16+,17?,19?,20?/m0/s1
InChIKeyKMSHFAINHHZNSL-XHPKTQJHSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S,3S,5R,7S,9R)-3-hydroxy-2-methyl-3-tetracyclo[5.3.1.02,5.04,9]undecanyl]benzoate?
The IUPAC name of methyl 4-[(1S,3S,5R,7S,9R)-3-hydroxy-2-methyl-3-tetracyclo[5.3.1.02,5.04,9]undecanyl]benzoate (CID 177407725) is methyl 4-[(1S,3S,5R,7S,9R)-3-hydroxy-2-methyl-3-tetracyclo[5.3.1.02,5.04,9]undecanyl]benzoate.
What is the SMILES notation for methyl 4-[(1S,3S,5R,7S,9R)-3-hydroxy-2-methyl-3-tetracyclo[5.3.1.02,5.04,9]undecanyl]benzoate?
The canonical SMILES for methyl 4-[(1S,3S,5R,7S,9R)-3-hydroxy-2-methyl-3-tetracyclo[5.3.1.02,5.04,9]undecanyl]benzoate is COC(=O)c1ccc(C2(O)C3[C@@H]4C[C@H]5C[C@@H](C4)C2(C)[C@@H]3C5)cc1.
What is the InChIKey of methyl 4-[(1S,3S,5R,7S,9R)-3-hydroxy-2-methyl-3-tetracyclo[5.3.1.02,5.04,9]undecanyl]benzoate?
The InChIKey is KMSHFAINHHZNSL-XHPKTQJHSA-N. The full InChI is InChI=1S/C20H24O3/c1-19-15-8-11-7-13(10-15)17(16(19)9-11)20(19,22)14-5-3-12(4-6-14)18(21)23-2/h3-6,11,13,15-17,22H,7-10H2,1-2H3/t11-,13+,15-,16+,17?,19?,20?/m0/s1.
What are the key properties of methyl 4-[(1S,3S,5R,7S,9R)-3-hydroxy-2-methyl-3-tetracyclo[5.3.1.02,5.04,9]undecanyl]benzoate?
methyl 4-[(1S,3S,5R,7S,9R)-3-hydroxy-2-methyl-3-tetracyclo[5.3.1.02,5.04,9]undecanyl]benzoate has a molecular weight of 312.41 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S,3S,5R,7S,9R)-3-hydroxy-2-methyl-3-tetracyclo[5.3.1.02,5.04,9]undecanyl]benzoate is sourced from PubChem (CID 177407725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).