ethyl 2-[(8bR)-1-benzhydrylidene-3,3-dimethyl-4-phenyl-2-propan-2-ylidenecyclopenta[a]inden-8b-yl]acetate

C40H38O2 — CID 139190171

IUPACethyl 2-[(8bR)-1-benzhydrylidene-3,3-dimethyl-4-phenyl-2-propan-2-ylidenecyclopenta[a]inden-8b-yl]acetate
SMILESCCOC(=O)C[C@]12C(=C(c3ccccc3)c3ccccc3)C(=C(C)C)C(C)(C)C1=C(c1ccccc1)c1ccccc12
InChIInChI=1S/C40H38O2/c1-6-42-33(41)26-40-32-25-17-16-24-31(32)35(30-22-14-9-15-23-30)38(40)39(4,5)36(27(2)3)37(40)34(28-18-10-7-11-19-28)29-20-12-8-13-21-29/h7-25H,6,26H2,1-5H3/t40-/m0/s1
InChIKeyXZLDZEGNQLFHHM-FAIXQHPJSA-N
MW550.74 g/mol
LogP9.57
Rot. Bonds6

About ethyl 2-[(8bR)-1-benzhydrylidene-3,3-dimethyl-4-phenyl-2-propan-2-ylidenecyclopenta[a]inden-8b-yl]acetate

ethyl 2-[(8bR)-1-benzhydrylidene-3,3-dimethyl-4-phenyl-2-propan-2-ylidenecyclopenta[a]inden-8b-yl]acetate (PubChem CID 139190171) has the molecular formula C40H38O2 and a molecular weight of 550.74 g/mol. Its IUPAC name is ethyl 2-[(8bR)-1-benzhydrylidene-3,3-dimethyl-4-phenyl-2-propan-2-ylidenecyclopenta[a]inden-8b-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(8bR)-1-benzhydrylidene-3,3-dimethyl-4-phenyl-2-propan-2-ylidenecyclopenta[a]inden-8b-yl]acetate
PubChem CID139190171
Molecular FormulaC40H38O2
Molecular Weight550.74 g/mol
Exact Mass550.29
IUPAC Nameethyl 2-[(8bR)-1-benzhydrylidene-3,3-dimethyl-4-phenyl-2-propan-2-ylidenecyclopenta[a]inden-8b-yl]acetate
SMILESCCOC(=O)C[C@]12C(=C(c3ccccc3)c3ccccc3)C(=C(C)C)C(C)(C)C1=C(c1ccccc1)c1ccccc12
InChIInChI=1S/C40H38O2/c1-6-42-33(41)26-40-32-25-17-16-24-31(32)35(30-22-14-9-15-23-30)38(40)39(4,5)36(27(2)3)37(40)34(28-18-10-7-11-19-28)29-20-12-8-13-21-29/h7-25H,6,26H2,1-5H3/t40-/m0/s1
InChIKeyXZLDZEGNQLFHHM-FAIXQHPJSA-N
XLogP9.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(8bR)-1-benzhydrylidene-3,3-dimethyl-4-phenyl-2-propan-2-ylidenecyclopenta[a]inden-8b-yl]acetate?
The IUPAC name of ethyl 2-[(8bR)-1-benzhydrylidene-3,3-dimethyl-4-phenyl-2-propan-2-ylidenecyclopenta[a]inden-8b-yl]acetate (CID 139190171) is ethyl 2-[(8bR)-1-benzhydrylidene-3,3-dimethyl-4-phenyl-2-propan-2-ylidenecyclopenta[a]inden-8b-yl]acetate.
What is the SMILES notation for ethyl 2-[(8bR)-1-benzhydrylidene-3,3-dimethyl-4-phenyl-2-propan-2-ylidenecyclopenta[a]inden-8b-yl]acetate?
The canonical SMILES for ethyl 2-[(8bR)-1-benzhydrylidene-3,3-dimethyl-4-phenyl-2-propan-2-ylidenecyclopenta[a]inden-8b-yl]acetate is CCOC(=O)C[C@]12C(=C(c3ccccc3)c3ccccc3)C(=C(C)C)C(C)(C)C1=C(c1ccccc1)c1ccccc12.
What is the InChIKey of ethyl 2-[(8bR)-1-benzhydrylidene-3,3-dimethyl-4-phenyl-2-propan-2-ylidenecyclopenta[a]inden-8b-yl]acetate?
The InChIKey is XZLDZEGNQLFHHM-FAIXQHPJSA-N. The full InChI is InChI=1S/C40H38O2/c1-6-42-33(41)26-40-32-25-17-16-24-31(32)35(30-22-14-9-15-23-30)38(40)39(4,5)36(27(2)3)37(40)34(28-18-10-7-11-19-28)29-20-12-8-13-21-29/h7-25H,6,26H2,1-5H3/t40-/m0/s1.
What are the key properties of ethyl 2-[(8bR)-1-benzhydrylidene-3,3-dimethyl-4-phenyl-2-propan-2-ylidenecyclopenta[a]inden-8b-yl]acetate?
ethyl 2-[(8bR)-1-benzhydrylidene-3,3-dimethyl-4-phenyl-2-propan-2-ylidenecyclopenta[a]inden-8b-yl]acetate has a molecular weight of 550.74 g/mol, XLogP of 9.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(8bR)-1-benzhydrylidene-3,3-dimethyl-4-phenyl-2-propan-2-ylidenecyclopenta[a]inden-8b-yl]acetate is sourced from PubChem (CID 139190171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).