[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-[5-(phenylmethoxymethyl)furan-2-yl]acetate

C30H36O5 — CID 101422158

IUPAC[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-[5-(phenylmethoxymethyl)furan-2-yl]acetate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@H](O)c2ccc(COCc3ccccc3)o2)C1
InChIInChI=1S/C30H36O5/c1-21-14-16-25(30(2,3)23-12-8-5-9-13-23)27(18-21)35-29(32)28(31)26-17-15-24(34-26)20-33-19-22-10-6-4-7-11-22/h4-13,15,17,21,25,27-28,31H,14,16,18-20H2,1-3H3/t21-,25-,27-,28-/m1/s1
InChIKeyGRSDZFIIOGNCSZ-IMTSTJBXSA-N
MW476.61 g/mol
LogP6.36
Rot. Bonds9

About [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-[5-(phenylmethoxymethyl)furan-2-yl]acetate

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-[5-(phenylmethoxymethyl)furan-2-yl]acetate (PubChem CID 101422158) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-[5-(phenylmethoxymethyl)furan-2-yl]acetate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-[5-(phenylmethoxymethyl)furan-2-yl]acetate
PubChem CID101422158
Molecular FormulaC30H36O5
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC Name[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-[5-(phenylmethoxymethyl)furan-2-yl]acetate
SMILESC[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@H](O)c2ccc(COCc3ccccc3)o2)C1
InChIInChI=1S/C30H36O5/c1-21-14-16-25(30(2,3)23-12-8-5-9-13-23)27(18-21)35-29(32)28(31)26-17-15-24(34-26)20-33-19-22-10-6-4-7-11-22/h4-13,15,17,21,25,27-28,31H,14,16,18-20H2,1-3H3/t21-,25-,27-,28-/m1/s1
InChIKeyGRSDZFIIOGNCSZ-IMTSTJBXSA-N
XLogP6.36
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2S)-4-(furan-2-yl)-2-hydroxy-4-oxobutanoate
CID 11269534
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 102275115
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-bromoacetate
CID 11121741
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-3-oxobutanoate
CID 10736626
[(1S)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] propanoate
CID 57243297
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-[(2-methylpropan-2-yl)oxy]-2-phenylacetate
CID 11069876
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2,3-bis(tert-butylamino)propanoate
CID 5255286
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-methyl-2-phenylpropanoate
CID 10385014
[5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxopropanoate
CID 13141742
[(1R,2R,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-chloro-2-oxoacetate
CID 101408696
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R,3S)-2-hydroxy-5-methyl-3-nitrohexanoate
CID 14656402
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] 2-oxobutanoate
CID 11088396

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-[5-(phenylmethoxymethyl)furan-2-yl]acetate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-[5-(phenylmethoxymethyl)furan-2-yl]acetate (CID 101422158) is [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-[5-(phenylmethoxymethyl)furan-2-yl]acetate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-[5-(phenylmethoxymethyl)furan-2-yl]acetate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-[5-(phenylmethoxymethyl)furan-2-yl]acetate is C[C@@H]1CC[C@@H](C(C)(C)c2ccccc2)[C@H](OC(=O)[C@H](O)c2ccc(COCc3ccccc3)o2)C1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-[5-(phenylmethoxymethyl)furan-2-yl]acetate?
The InChIKey is GRSDZFIIOGNCSZ-IMTSTJBXSA-N. The full InChI is InChI=1S/C30H36O5/c1-21-14-16-25(30(2,3)23-12-8-5-9-13-23)27(18-21)35-29(32)28(31)26-17-15-24(34-26)20-33-19-22-10-6-4-7-11-22/h4-13,15,17,21,25,27-28,31H,14,16,18-20H2,1-3H3/t21-,25-,27-,28-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-[5-(phenylmethoxymethyl)furan-2-yl]acetate?
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-[5-(phenylmethoxymethyl)furan-2-yl]acetate has a molecular weight of 476.61 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (2R)-2-hydroxy-2-[5-(phenylmethoxymethyl)furan-2-yl]acetate is sourced from PubChem (CID 101422158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).