[(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate

C28H36O8 — CID 11755710

IUPAC[(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate
SMILESCCCC(=O)O[C@H]1[C@H](OC(=O)CCC)[C@@H](OCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H36O8/c1-3-11-21(29)35-27-25(33-17-19-13-7-5-8-14-19)23(31)24(32)26(28(27)36-22(30)12-4-2)34-18-20-15-9-6-10-16-20/h5-10,13-16,23-28,31-32H,3-4,11-12,17-18H2,1-2H3/t23-,24+,25-,26-,27+,28+/m0/s1
InChIKeyPONAFNBYLHRCLQ-MUJQFDPKSA-N
MW500.59 g/mol
LogP3.32
Rot. Bonds12

About [(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate

[(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate (PubChem CID 11755710) has the molecular formula C28H36O8 and a molecular weight of 500.59 g/mol. Its IUPAC name is [(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate.

Molecular Properties

Compound Name[(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate
PubChem CID11755710
Molecular FormulaC28H36O8
Molecular Weight500.59 g/mol
Exact Mass500.24
IUPAC Name[(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate
SMILESCCCC(=O)O[C@H]1[C@H](OC(=O)CCC)[C@@H](OCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1OCc1ccccc1
InChIInChI=1S/C28H36O8/c1-3-11-21(29)35-27-25(33-17-19-13-7-5-8-14-19)23(31)24(32)26(28(27)36-22(30)12-4-2)34-18-20-15-9-6-10-16-20/h5-10,13-16,23-28,31-32H,3-4,11-12,17-18H2,1-2H3/t23-,24+,25-,26-,27+,28+/m0/s1
InChIKeyPONAFNBYLHRCLQ-MUJQFDPKSA-N
XLogP3.32
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211
[(1S,2S,3R,4S,5R,6S)-2,3,5-trihydroxy-4,6-bis(phenylmethoxy)cyclohexyl] acetate
CID 101210421
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
[(1S,2S,4R)-7-phenylmethoxy-2-bicyclo[2.2.1]heptanyl] butanoate
CID 23256435
[(2R,3R,4R,5R)-5,6-dihydroxy-4-pentanoyloxy-3-phenylmethoxyoxan-2-yl]methyl pentanoate
CID 121434664
[(2R,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921480
[(2S,3S,5R,6S)-2,6-dihydroxy-3,4,5-tris(phenylmethoxy)cyclohexyl] acetate
CID 100921481

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate?
The IUPAC name of [(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate (CID 11755710) is [(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate.
What is the SMILES notation for [(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate?
The canonical SMILES for [(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate is CCCC(=O)O[C@H]1[C@H](OC(=O)CCC)[C@@H](OCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1OCc1ccccc1.
What is the InChIKey of [(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate?
The InChIKey is PONAFNBYLHRCLQ-MUJQFDPKSA-N. The full InChI is InChI=1S/C28H36O8/c1-3-11-21(29)35-27-25(33-17-19-13-7-5-8-14-19)23(31)24(32)26(28(27)36-22(30)12-4-2)34-18-20-15-9-6-10-16-20/h5-10,13-16,23-28,31-32H,3-4,11-12,17-18H2,1-2H3/t23-,24+,25-,26-,27+,28+/m0/s1.
What are the key properties of [(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate?
[(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate has a molecular weight of 500.59 g/mol, XLogP of 3.32, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S,5R,6S)-2-butanoyloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] butanoate is sourced from PubChem (CID 11755710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).