[(1R)-16-benzoyloxy-15-pentacyclo[12.2.1.02,13.03,11.05,9]heptadeca-3(11),4,9-trienyl] benzoate

C31H28O4 — CID 174182620

IUPAC[(1R)-16-benzoyloxy-15-pentacyclo[12.2.1.02,13.03,11.05,9]heptadeca-3(11),4,9-trienyl] benzoate
SMILESO=C(OC1C2C[C@@H](C1OC(=O)c1ccccc1)C1c3cc4c(cc3CC21)CCC4)c1ccccc1
InChIInChI=1S/C31H28O4/c32-30(18-8-3-1-4-9-18)34-28-25-17-26(29(28)35-31(33)19-10-5-2-6-11-19)27-23-15-21-13-7-12-20(21)14-22(23)16-24(25)27/h1-6,8-11,14-15,24-29H,7,12-13,16-17H2/t24?,25?,26-,27?,28?,29?/m1/s1
InChIKeyMVQAGNHSKYRHMK-MYJNEKPLSA-N
MW464.56 g/mol
LogP5.53
Rot. Bonds4

About [(1R)-16-benzoyloxy-15-pentacyclo[12.2.1.02,13.03,11.05,9]heptadeca-3(11),4,9-trienyl] benzoate

[(1R)-16-benzoyloxy-15-pentacyclo[12.2.1.02,13.03,11.05,9]heptadeca-3(11),4,9-trienyl] benzoate (PubChem CID 174182620) has the molecular formula C31H28O4 and a molecular weight of 464.56 g/mol. Its IUPAC name is [(1R)-16-benzoyloxy-15-pentacyclo[12.2.1.02,13.03,11.05,9]heptadeca-3(11),4,9-trienyl] benzoate.

Molecular Properties

Compound Name[(1R)-16-benzoyloxy-15-pentacyclo[12.2.1.02,13.03,11.05,9]heptadeca-3(11),4,9-trienyl] benzoate
PubChem CID174182620
Molecular FormulaC31H28O4
Molecular Weight464.56 g/mol
Exact Mass464.20
IUPAC Name[(1R)-16-benzoyloxy-15-pentacyclo[12.2.1.02,13.03,11.05,9]heptadeca-3(11),4,9-trienyl] benzoate
SMILESO=C(OC1C2C[C@@H](C1OC(=O)c1ccccc1)C1c3cc4c(cc3CC21)CCC4)c1ccccc1
InChIInChI=1S/C31H28O4/c32-30(18-8-3-1-4-9-18)34-28-25-17-26(29(28)35-31(33)19-10-5-2-6-11-19)27-23-15-21-13-7-12-20(21)14-22(23)16-24(25)27/h1-6,8-11,14-15,24-29H,7,12-13,16-17H2/t24?,25?,26-,27?,28?,29?/m1/s1
InChIKeyMVQAGNHSKYRHMK-MYJNEKPLSA-N
XLogP5.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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[12-(4-methylsulfanylbenzoyl)oxy-13-tetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-trienyl] 4-methylbenzoate
CID 174180333
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Frequently Asked Questions

What is the IUPAC name of [(1R)-16-benzoyloxy-15-pentacyclo[12.2.1.02,13.03,11.05,9]heptadeca-3(11),4,9-trienyl] benzoate?
The IUPAC name of [(1R)-16-benzoyloxy-15-pentacyclo[12.2.1.02,13.03,11.05,9]heptadeca-3(11),4,9-trienyl] benzoate (CID 174182620) is [(1R)-16-benzoyloxy-15-pentacyclo[12.2.1.02,13.03,11.05,9]heptadeca-3(11),4,9-trienyl] benzoate.
What is the SMILES notation for [(1R)-16-benzoyloxy-15-pentacyclo[12.2.1.02,13.03,11.05,9]heptadeca-3(11),4,9-trienyl] benzoate?
The canonical SMILES for [(1R)-16-benzoyloxy-15-pentacyclo[12.2.1.02,13.03,11.05,9]heptadeca-3(11),4,9-trienyl] benzoate is O=C(OC1C2C[C@@H](C1OC(=O)c1ccccc1)C1c3cc4c(cc3CC21)CCC4)c1ccccc1.
What is the InChIKey of [(1R)-16-benzoyloxy-15-pentacyclo[12.2.1.02,13.03,11.05,9]heptadeca-3(11),4,9-trienyl] benzoate?
The InChIKey is MVQAGNHSKYRHMK-MYJNEKPLSA-N. The full InChI is InChI=1S/C31H28O4/c32-30(18-8-3-1-4-9-18)34-28-25-17-26(29(28)35-31(33)19-10-5-2-6-11-19)27-23-15-21-13-7-12-20(21)14-22(23)16-24(25)27/h1-6,8-11,14-15,24-29H,7,12-13,16-17H2/t24?,25?,26-,27?,28?,29?/m1/s1.
What are the key properties of [(1R)-16-benzoyloxy-15-pentacyclo[12.2.1.02,13.03,11.05,9]heptadeca-3(11),4,9-trienyl] benzoate?
[(1R)-16-benzoyloxy-15-pentacyclo[12.2.1.02,13.03,11.05,9]heptadeca-3(11),4,9-trienyl] benzoate has a molecular weight of 464.56 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-16-benzoyloxy-15-pentacyclo[12.2.1.02,13.03,11.05,9]heptadeca-3(11),4,9-trienyl] benzoate is sourced from PubChem (CID 174182620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).