[(7S)-7-cyclopentylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate

C26H24O2 — CID 130411370

IUPAC[(7S)-7-cyclopentylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@]1(C2CCCC2)c2ccccc2-c2cccc3cccc1c23
InChIInChI=1S/C26H24O2/c1-17(2)25(27)28-26(19-11-3-4-12-19)22-15-6-5-13-20(22)21-14-7-9-18-10-8-16-23(26)24(18)21/h5-10,13-16,19H,1,3-4,11-12H2,2H3/t26-/m0/s1
InChIKeyUTKBVVJUPCUAHP-SANMLTNESA-N
MW368.48 g/mol
LogP6.37
Rot. Bonds3

About [(7S)-7-cyclopentylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate

[(7S)-7-cyclopentylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate (PubChem CID 130411370) has the molecular formula C26H24O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is [(7S)-7-cyclopentylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(7S)-7-cyclopentylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate
PubChem CID130411370
Molecular FormulaC26H24O2
Molecular Weight368.48 g/mol
Exact Mass368.18
IUPAC Name[(7S)-7-cyclopentylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@]1(C2CCCC2)c2ccccc2-c2cccc3cccc1c23
InChIInChI=1S/C26H24O2/c1-17(2)25(27)28-26(19-11-3-4-12-19)22-15-6-5-13-20(22)21-14-7-9-18-10-8-16-23(26)24(18)21/h5-10,13-16,19H,1,3-4,11-12H2,2H3/t26-/m0/s1
InChIKeyUTKBVVJUPCUAHP-SANMLTNESA-N
XLogP6.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7S)-7-cyclopentylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate?
The IUPAC name of [(7S)-7-cyclopentylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate (CID 130411370) is [(7S)-7-cyclopentylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(7S)-7-cyclopentylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(7S)-7-cyclopentylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@]1(C2CCCC2)c2ccccc2-c2cccc3cccc1c23.
What is the InChIKey of [(7S)-7-cyclopentylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate?
The InChIKey is UTKBVVJUPCUAHP-SANMLTNESA-N. The full InChI is InChI=1S/C26H24O2/c1-17(2)25(27)28-26(19-11-3-4-12-19)22-15-6-5-13-20(22)21-14-7-9-18-10-8-16-23(26)24(18)21/h5-10,13-16,19H,1,3-4,11-12H2,2H3/t26-/m0/s1.
What are the key properties of [(7S)-7-cyclopentylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate?
[(7S)-7-cyclopentylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate has a molecular weight of 368.48 g/mol, XLogP of 6.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-cyclopentylbenzo[a]phenalen-7-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 130411370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).