[5-[(2S,4S,5S)-2,5-dicyclohexyl-4-(4-phenylphenyl)-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate

C46H48O4 — CID 135025762

IUPAC[5-[(2S,4S,5S)-2,5-dicyclohexyl-4-(4-phenylphenyl)-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate
SMILESO=C(OC1=C(c2ccccc2)CCC([C@@]2(c3ccc(-c4ccccc4)cc3)O[C@@H](C3CCCCC3)O[C@H]2C2CCCCC2)=C1)c1ccccc1
InChIInChI=1S/C46H48O4/c47-44(37-22-12-4-13-23-37)48-42-32-40(30-31-41(42)35-18-8-2-9-19-35)46(39-28-26-34(27-29-39)33-16-6-1-7-17-33)43(36-20-10-3-11-21-36)49-45(50-46)38-24-14-5-15-25-38/h1-2,4,6-9,12-13,16-19,22-23,26-29,32,36,38,43,45H,3,5,10-11,14-15,20-21,24-25,30-31H2/t43-,45-,46+/m0/s1
InChIKeyOUWYBKWPBBTQLE-DNPXFVMRSA-N
MW664.89 g/mol
LogP11.44
Rot. Bonds8

About [5-[(2S,4S,5S)-2,5-dicyclohexyl-4-(4-phenylphenyl)-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate

[5-[(2S,4S,5S)-2,5-dicyclohexyl-4-(4-phenylphenyl)-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate (PubChem CID 135025762) has the molecular formula C46H48O4 and a molecular weight of 664.89 g/mol. Its IUPAC name is [5-[(2S,4S,5S)-2,5-dicyclohexyl-4-(4-phenylphenyl)-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate.

Molecular Properties

Compound Name[5-[(2S,4S,5S)-2,5-dicyclohexyl-4-(4-phenylphenyl)-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate
PubChem CID135025762
Molecular FormulaC46H48O4
Molecular Weight664.89 g/mol
Exact Mass664.36
IUPAC Name[5-[(2S,4S,5S)-2,5-dicyclohexyl-4-(4-phenylphenyl)-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate
SMILESO=C(OC1=C(c2ccccc2)CCC([C@@]2(c3ccc(-c4ccccc4)cc3)O[C@@H](C3CCCCC3)O[C@H]2C2CCCCC2)=C1)c1ccccc1
InChIInChI=1S/C46H48O4/c47-44(37-22-12-4-13-23-37)48-42-32-40(30-31-41(42)35-18-8-2-9-19-35)46(39-28-26-34(27-29-39)33-16-6-1-7-17-33)43(36-20-10-3-11-21-36)49-45(50-46)38-24-14-5-15-25-38/h1-2,4,6-9,12-13,16-19,22-23,26-29,32,36,38,43,45H,3,5,10-11,14-15,20-21,24-25,30-31H2/t43-,45-,46+/m0/s1
InChIKeyOUWYBKWPBBTQLE-DNPXFVMRSA-N
XLogP11.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.89
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(2S,4S,5S)-2,5-dicyclohexyl-4-(4-phenylphenyl)-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate?
The IUPAC name of [5-[(2S,4S,5S)-2,5-dicyclohexyl-4-(4-phenylphenyl)-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate (CID 135025762) is [5-[(2S,4S,5S)-2,5-dicyclohexyl-4-(4-phenylphenyl)-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate.
What is the SMILES notation for [5-[(2S,4S,5S)-2,5-dicyclohexyl-4-(4-phenylphenyl)-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate?
The canonical SMILES for [5-[(2S,4S,5S)-2,5-dicyclohexyl-4-(4-phenylphenyl)-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate is O=C(OC1=C(c2ccccc2)CCC([C@@]2(c3ccc(-c4ccccc4)cc3)O[C@@H](C3CCCCC3)O[C@H]2C2CCCCC2)=C1)c1ccccc1.
What is the InChIKey of [5-[(2S,4S,5S)-2,5-dicyclohexyl-4-(4-phenylphenyl)-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate?
The InChIKey is OUWYBKWPBBTQLE-DNPXFVMRSA-N. The full InChI is InChI=1S/C46H48O4/c47-44(37-22-12-4-13-23-37)48-42-32-40(30-31-41(42)35-18-8-2-9-19-35)46(39-28-26-34(27-29-39)33-16-6-1-7-17-33)43(36-20-10-3-11-21-36)49-45(50-46)38-24-14-5-15-25-38/h1-2,4,6-9,12-13,16-19,22-23,26-29,32,36,38,43,45H,3,5,10-11,14-15,20-21,24-25,30-31H2/t43-,45-,46+/m0/s1.
What are the key properties of [5-[(2S,4S,5S)-2,5-dicyclohexyl-4-(4-phenylphenyl)-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate?
[5-[(2S,4S,5S)-2,5-dicyclohexyl-4-(4-phenylphenyl)-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate has a molecular weight of 664.89 g/mol, XLogP of 11.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2S,4S,5S)-2,5-dicyclohexyl-4-(4-phenylphenyl)-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate is sourced from PubChem (CID 135025762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).