methyl (11S,13R)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carboxylate

C17H14O2 — CID 23270818

IUPACmethyl (11S,13R)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carboxylate
SMILESCOC(=O)C1[C@H]2C3c4cccc5cccc(c45)C3[C@@H]12
InChIInChI=1S/C17H14O2/c1-19-17(18)16-14-12-9-6-2-4-8-5-3-7-10(11(8)9)13(12)15(14)16/h2-7,12-16H,1H3/t12?,13?,14-,15+,16?
InChIKeyVXJJQWOKDGGDOE-OZEOOWDWSA-N
MW250.30 g/mol
LogP3.07
Rot. Bonds1

About methyl (11S,13R)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carboxylate

methyl (11S,13R)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carboxylate (PubChem CID 23270818) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl (11S,13R)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carboxylate.

Molecular Properties

Compound Namemethyl (11S,13R)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carboxylate
PubChem CID23270818
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Namemethyl (11S,13R)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carboxylate
SMILESCOC(=O)C1[C@H]2C3c4cccc5cccc(c45)C3[C@@H]12
InChIInChI=1S/C17H14O2/c1-19-17(18)16-14-12-9-6-2-4-8-5-3-7-10(11(8)9)13(12)15(14)16/h2-7,12-16H,1H3/t12?,13?,14-,15+,16?
InChIKeyVXJJQWOKDGGDOE-OZEOOWDWSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl (11S,13R)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carboxylate?
The IUPAC name of methyl (11S,13R)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carboxylate (CID 23270818) is methyl (11S,13R)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carboxylate.
What is the SMILES notation for methyl (11S,13R)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carboxylate?
The canonical SMILES for methyl (11S,13R)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carboxylate is COC(=O)C1[C@H]2C3c4cccc5cccc(c45)C3[C@@H]12.
What is the InChIKey of methyl (11S,13R)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carboxylate?
The InChIKey is VXJJQWOKDGGDOE-OZEOOWDWSA-N. The full InChI is InChI=1S/C17H14O2/c1-19-17(18)16-14-12-9-6-2-4-8-5-3-7-10(11(8)9)13(12)15(14)16/h2-7,12-16H,1H3/t12?,13?,14-,15+,16?.
What are the key properties of methyl (11S,13R)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carboxylate?
methyl (11S,13R)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (11S,13R)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carboxylate is sourced from PubChem (CID 23270818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).