[(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate

C30H40O5 — CID 170341603

IUPAC[(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate
SMILESCOc1ccc(C2OC[C@H](Cc3ccc(C(C)(C)C)cc3)[C@@H]2COC(=O)C2CCCC2)cc1OC
InChIInChI=1S/C30H40O5/c1-30(2,3)24-13-10-20(11-14-24)16-23-18-34-28(22-12-15-26(32-4)27(17-22)33-5)25(23)19-35-29(31)21-8-6-7-9-21/h10-15,17,21,23,25,28H,6-9,16,18-19H2,1-5H3/t23-,25-,28?/m0/s1
InChIKeyWSLZQGJJJSYKSU-ACKUFSNBSA-N
MW480.65 g/mol
LogP6.28
Rot. Bonds8

About [(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate

[(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate (PubChem CID 170341603) has the molecular formula C30H40O5 and a molecular weight of 480.65 g/mol. Its IUPAC name is [(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate.

Molecular Properties

Compound Name[(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate
PubChem CID170341603
Molecular FormulaC30H40O5
Molecular Weight480.65 g/mol
Exact Mass480.29
IUPAC Name[(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate
SMILESCOc1ccc(C2OC[C@H](Cc3ccc(C(C)(C)C)cc3)[C@@H]2COC(=O)C2CCCC2)cc1OC
InChIInChI=1S/C30H40O5/c1-30(2,3)24-13-10-20(11-14-24)16-23-18-34-28(22-12-15-26(32-4)27(17-22)33-5)25(23)19-35-29(31)21-8-6-7-9-21/h10-15,17,21,23,25,28H,6-9,16,18-19H2,1-5H3/t23-,25-,28?/m0/s1
InChIKeyWSLZQGJJJSYKSU-ACKUFSNBSA-N
XLogP6.28
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate?
The IUPAC name of [(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate (CID 170341603) is [(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate.
What is the SMILES notation for [(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate?
The canonical SMILES for [(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate is COc1ccc(C2OC[C@H](Cc3ccc(C(C)(C)C)cc3)[C@@H]2COC(=O)C2CCCC2)cc1OC.
What is the InChIKey of [(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate?
The InChIKey is WSLZQGJJJSYKSU-ACKUFSNBSA-N. The full InChI is InChI=1S/C30H40O5/c1-30(2,3)24-13-10-20(11-14-24)16-23-18-34-28(22-12-15-26(32-4)27(17-22)33-5)25(23)19-35-29(31)21-8-6-7-9-21/h10-15,17,21,23,25,28H,6-9,16,18-19H2,1-5H3/t23-,25-,28?/m0/s1.
What are the key properties of [(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate?
[(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate has a molecular weight of 480.65 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(4-tert-butylphenyl)methyl]-2-(3,4-dimethoxyphenyl)oxolan-3-yl]methyl cyclopentanecarboxylate is sourced from PubChem (CID 170341603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).