benzyl (2S,4S,5S,7S)-7-butan-2-yl-4,5-bis(phenylmethoxy)oxocane-2-carboxylate

C33H40O5 — CID 163758645

IUPACbenzyl (2S,4S,5S,7S)-7-butan-2-yl-4,5-bis(phenylmethoxy)oxocane-2-carboxylate
SMILESCCC(C)[C@@H]1CO[C@H](C(=O)OCc2ccccc2)C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1
InChIInChI=1S/C33H40O5/c1-3-25(2)29-19-30(35-21-26-13-7-4-8-14-26)31(36-22-27-15-9-5-10-16-27)20-32(37-24-29)33(34)38-23-28-17-11-6-12-18-28/h4-18,25,29-32H,3,19-24H2,1-2H3/t25?,29-,30-,31-,32-/m0/s1
InChIKeyLWGKJJKCAOORJD-RHBTWBPOSA-N
MW516.68 g/mol
LogP6.74
Rot. Bonds11

About benzyl (2S,4S,5S,7S)-7-butan-2-yl-4,5-bis(phenylmethoxy)oxocane-2-carboxylate

benzyl (2S,4S,5S,7S)-7-butan-2-yl-4,5-bis(phenylmethoxy)oxocane-2-carboxylate (PubChem CID 163758645) has the molecular formula C33H40O5 and a molecular weight of 516.68 g/mol. Its IUPAC name is benzyl (2S,4S,5S,7S)-7-butan-2-yl-4,5-bis(phenylmethoxy)oxocane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S,5S,7S)-7-butan-2-yl-4,5-bis(phenylmethoxy)oxocane-2-carboxylate
PubChem CID163758645
Molecular FormulaC33H40O5
Molecular Weight516.68 g/mol
Exact Mass516.29
IUPAC Namebenzyl (2S,4S,5S,7S)-7-butan-2-yl-4,5-bis(phenylmethoxy)oxocane-2-carboxylate
SMILESCCC(C)[C@@H]1CO[C@H](C(=O)OCc2ccccc2)C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1
InChIInChI=1S/C33H40O5/c1-3-25(2)29-19-30(35-21-26-13-7-4-8-14-26)31(36-22-27-15-9-5-10-16-27)20-32(37-24-29)33(34)38-23-28-17-11-6-12-18-28/h4-18,25,29-32H,3,19-24H2,1-2H3/t25?,29-,30-,31-,32-/m0/s1
InChIKeyLWGKJJKCAOORJD-RHBTWBPOSA-N
XLogP6.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (2S,4S,5S,7S)-7-butan-2-yl-4,5-bis(phenylmethoxy)oxocane-2-carboxylate with MolForge

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Related Compounds

benzyl (4R)-5-hydroxy-4-phenylmethoxyoxane-2-carboxylate
CID 66677365
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CID 11004179
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CID 134164699
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (3S,5S)-5-methyloxolane-3-carboxylate
CID 102519565
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benzyl 4-(5-decylpyrimidin-2-yl)oxolane-2-carboxylate
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benzyl (3R)-3-hydroxypentanoate;(2R)-2-ethyloxirane
CID 160696526
benzyl (5S)-3-methyl-2-oxo-1,3-oxazolidine-5-carboxylate
CID 14443169
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate
CID 88573099

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S,5S,7S)-7-butan-2-yl-4,5-bis(phenylmethoxy)oxocane-2-carboxylate?
The IUPAC name of benzyl (2S,4S,5S,7S)-7-butan-2-yl-4,5-bis(phenylmethoxy)oxocane-2-carboxylate (CID 163758645) is benzyl (2S,4S,5S,7S)-7-butan-2-yl-4,5-bis(phenylmethoxy)oxocane-2-carboxylate.
What is the SMILES notation for benzyl (2S,4S,5S,7S)-7-butan-2-yl-4,5-bis(phenylmethoxy)oxocane-2-carboxylate?
The canonical SMILES for benzyl (2S,4S,5S,7S)-7-butan-2-yl-4,5-bis(phenylmethoxy)oxocane-2-carboxylate is CCC(C)[C@@H]1CO[C@H](C(=O)OCc2ccccc2)C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1.
What is the InChIKey of benzyl (2S,4S,5S,7S)-7-butan-2-yl-4,5-bis(phenylmethoxy)oxocane-2-carboxylate?
The InChIKey is LWGKJJKCAOORJD-RHBTWBPOSA-N. The full InChI is InChI=1S/C33H40O5/c1-3-25(2)29-19-30(35-21-26-13-7-4-8-14-26)31(36-22-27-15-9-5-10-16-27)20-32(37-24-29)33(34)38-23-28-17-11-6-12-18-28/h4-18,25,29-32H,3,19-24H2,1-2H3/t25?,29-,30-,31-,32-/m0/s1.
What are the key properties of benzyl (2S,4S,5S,7S)-7-butan-2-yl-4,5-bis(phenylmethoxy)oxocane-2-carboxylate?
benzyl (2S,4S,5S,7S)-7-butan-2-yl-4,5-bis(phenylmethoxy)oxocane-2-carboxylate has a molecular weight of 516.68 g/mol, XLogP of 6.74, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S,5S,7S)-7-butan-2-yl-4,5-bis(phenylmethoxy)oxocane-2-carboxylate is sourced from PubChem (CID 163758645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).