benzyl (2R)-4-hydroxy-1-methyl-2-[3-[4-[(Z)-2-[4-[2-oxo-2-[(1R)-3-phenylmethoxycyclooctyl]ethyl]phenyl]ethenyl]phenyl]propanoyl]cyclopentane-1-carboxylate

C48H54O6 — CID 143367099

IUPACbenzyl (2R)-4-hydroxy-1-methyl-2-[3-[4-[(Z)-2-[4-[2-oxo-2-[(1R)-3-phenylmethoxycyclooctyl]ethyl]phenyl]ethenyl]phenyl]propanoyl]cyclopentane-1-carboxylate
SMILESCC1(C(=O)OCc2ccccc2)CC(O)C[C@H]1C(=O)CCc1ccc(/C=C\c2ccc(CC(=O)[C@@H]3CCCCCC(OCc4ccccc4)C3)cc2)cc1
InChIInChI=1S/C48H54O6/c1-48(47(52)54-34-40-13-7-3-8-14-40)32-42(49)31-44(48)45(50)28-27-37-21-19-35(20-22-37)17-18-36-23-25-38(26-24-36)29-46(51)41-15-9-4-10-16-43(30-41)53-33-39-11-5-2-6-12-39/h2-3,5-8,11-14,17-26,41-44,49H,4,9-10,15-16,27-34H2,1H3/b18-17-/t41-,42?,43?,44+,48?/m1/s1
InChIKeyRANJOFPZJUKXKV-MERGOKKHSA-N
MW726.95 g/mol
LogP9.55
Rot. Bonds15

About benzyl (2R)-4-hydroxy-1-methyl-2-[3-[4-[(Z)-2-[4-[2-oxo-2-[(1R)-3-phenylmethoxycyclooctyl]ethyl]phenyl]ethenyl]phenyl]propanoyl]cyclopentane-1-carboxylate

benzyl (2R)-4-hydroxy-1-methyl-2-[3-[4-[(Z)-2-[4-[2-oxo-2-[(1R)-3-phenylmethoxycyclooctyl]ethyl]phenyl]ethenyl]phenyl]propanoyl]cyclopentane-1-carboxylate (PubChem CID 143367099) has the molecular formula C48H54O6 and a molecular weight of 726.95 g/mol. Its IUPAC name is benzyl (2R)-4-hydroxy-1-methyl-2-[3-[4-[(Z)-2-[4-[2-oxo-2-[(1R)-3-phenylmethoxycyclooctyl]ethyl]phenyl]ethenyl]phenyl]propanoyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R)-4-hydroxy-1-methyl-2-[3-[4-[(Z)-2-[4-[2-oxo-2-[(1R)-3-phenylmethoxycyclooctyl]ethyl]phenyl]ethenyl]phenyl]propanoyl]cyclopentane-1-carboxylate
PubChem CID143367099
Molecular FormulaC48H54O6
Molecular Weight726.95 g/mol
Exact Mass726.39
IUPAC Namebenzyl (2R)-4-hydroxy-1-methyl-2-[3-[4-[(Z)-2-[4-[2-oxo-2-[(1R)-3-phenylmethoxycyclooctyl]ethyl]phenyl]ethenyl]phenyl]propanoyl]cyclopentane-1-carboxylate
SMILESCC1(C(=O)OCc2ccccc2)CC(O)C[C@H]1C(=O)CCc1ccc(/C=C\c2ccc(CC(=O)[C@@H]3CCCCCC(OCc4ccccc4)C3)cc2)cc1
InChIInChI=1S/C48H54O6/c1-48(47(52)54-34-40-13-7-3-8-14-40)32-42(49)31-44(48)45(50)28-27-37-21-19-35(20-22-37)17-18-36-23-25-38(26-24-36)29-46(51)41-15-9-4-10-16-43(30-41)53-33-39-11-5-2-6-12-39/h2-3,5-8,11-14,17-26,41-44,49H,4,9-10,15-16,27-34H2,1H3/b18-17-/t41-,42?,43?,44+,48?/m1/s1
InChIKeyRANJOFPZJUKXKV-MERGOKKHSA-N
XLogP9.55
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.95
LogP ≤ 59.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-4-hydroxy-1-methyl-2-[3-[4-[(Z)-2-[4-[2-oxo-2-[(1R)-3-phenylmethoxycyclooctyl]ethyl]phenyl]ethenyl]phenyl]propanoyl]cyclopentane-1-carboxylate?
The IUPAC name of benzyl (2R)-4-hydroxy-1-methyl-2-[3-[4-[(Z)-2-[4-[2-oxo-2-[(1R)-3-phenylmethoxycyclooctyl]ethyl]phenyl]ethenyl]phenyl]propanoyl]cyclopentane-1-carboxylate (CID 143367099) is benzyl (2R)-4-hydroxy-1-methyl-2-[3-[4-[(Z)-2-[4-[2-oxo-2-[(1R)-3-phenylmethoxycyclooctyl]ethyl]phenyl]ethenyl]phenyl]propanoyl]cyclopentane-1-carboxylate.
What is the SMILES notation for benzyl (2R)-4-hydroxy-1-methyl-2-[3-[4-[(Z)-2-[4-[2-oxo-2-[(1R)-3-phenylmethoxycyclooctyl]ethyl]phenyl]ethenyl]phenyl]propanoyl]cyclopentane-1-carboxylate?
The canonical SMILES for benzyl (2R)-4-hydroxy-1-methyl-2-[3-[4-[(Z)-2-[4-[2-oxo-2-[(1R)-3-phenylmethoxycyclooctyl]ethyl]phenyl]ethenyl]phenyl]propanoyl]cyclopentane-1-carboxylate is CC1(C(=O)OCc2ccccc2)CC(O)C[C@H]1C(=O)CCc1ccc(/C=C\c2ccc(CC(=O)[C@@H]3CCCCCC(OCc4ccccc4)C3)cc2)cc1.
What is the InChIKey of benzyl (2R)-4-hydroxy-1-methyl-2-[3-[4-[(Z)-2-[4-[2-oxo-2-[(1R)-3-phenylmethoxycyclooctyl]ethyl]phenyl]ethenyl]phenyl]propanoyl]cyclopentane-1-carboxylate?
The InChIKey is RANJOFPZJUKXKV-MERGOKKHSA-N. The full InChI is InChI=1S/C48H54O6/c1-48(47(52)54-34-40-13-7-3-8-14-40)32-42(49)31-44(48)45(50)28-27-37-21-19-35(20-22-37)17-18-36-23-25-38(26-24-36)29-46(51)41-15-9-4-10-16-43(30-41)53-33-39-11-5-2-6-12-39/h2-3,5-8,11-14,17-26,41-44,49H,4,9-10,15-16,27-34H2,1H3/b18-17-/t41-,42?,43?,44+,48?/m1/s1.
What are the key properties of benzyl (2R)-4-hydroxy-1-methyl-2-[3-[4-[(Z)-2-[4-[2-oxo-2-[(1R)-3-phenylmethoxycyclooctyl]ethyl]phenyl]ethenyl]phenyl]propanoyl]cyclopentane-1-carboxylate?
benzyl (2R)-4-hydroxy-1-methyl-2-[3-[4-[(Z)-2-[4-[2-oxo-2-[(1R)-3-phenylmethoxycyclooctyl]ethyl]phenyl]ethenyl]phenyl]propanoyl]cyclopentane-1-carboxylate has a molecular weight of 726.95 g/mol, XLogP of 9.55, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-4-hydroxy-1-methyl-2-[3-[4-[(Z)-2-[4-[2-oxo-2-[(1R)-3-phenylmethoxycyclooctyl]ethyl]phenyl]ethenyl]phenyl]propanoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 143367099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).