[(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate

C26H32O8 — CID 100984152

IUPAC[(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate
SMILESCC(C)O[C@H]1[C@H](O)[C@H](O)[C@H](OC(C)C)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H32O8/c1-15(2)31-21-19(27)20(28)22(32-16(3)4)24(34-26(30)18-13-9-6-10-14-18)23(21)33-25(29)17-11-7-5-8-12-17/h5-16,19-24,27-28H,1-4H3/t19-,20+,21-,22-,23+,24-/m0/s1
InChIKeyVDQWNBSKSNIIAV-MWIVGIEESA-N
MW472.53 g/mol
LogP2.76
Rot. Bonds8

About [(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate

[(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate (PubChem CID 100984152) has the molecular formula C26H32O8 and a molecular weight of 472.53 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate
PubChem CID100984152
Molecular FormulaC26H32O8
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Name[(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate
SMILESCC(C)O[C@H]1[C@H](O)[C@H](O)[C@H](OC(C)C)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C26H32O8/c1-15(2)31-21-19(27)20(28)22(32-16(3)4)24(34-26(30)18-13-9-6-10-14-18)23(21)33-25(29)17-11-7-5-8-12-17/h5-16,19-24,27-28H,1-4H3/t19-,20+,21-,22-,23+,24-/m0/s1
InChIKeyVDQWNBSKSNIIAV-MWIVGIEESA-N
XLogP2.76
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(1R,2R,3R,4S,5R,6S)-2,3,4-tribenzoyloxy-6-hydroxy-5-methoxycyclohexyl] benzoate
CID 14704229
[(1R,2S,3R,4R,5R,6R)-3-benzoyloxy-2,5,6-trihydroxy-4-methoxycyclohexyl] benzoate
CID 101098066
[(2R,4R,5S)-3-benzoyloxy-2-hydroxy-5-methyloxan-4-yl] benzoate
CID 58572330
[(2S,3R,4R,5S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 51066637
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-6-hydroxy-2-methyloxan-3-yl] benzoate
CID 23241913
[(2R,3R,4S,5R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate
CID 102533707
[(3R,4R,6S)-3,4,5-tribenzoyloxy-6-propan-2-yloxyoxan-2-yl]methyl benzoate
CID 70899562
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate?
The IUPAC name of [(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate (CID 100984152) is [(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate.
What is the SMILES notation for [(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate?
The canonical SMILES for [(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate is CC(C)O[C@H]1[C@H](O)[C@H](O)[C@H](OC(C)C)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate?
The InChIKey is VDQWNBSKSNIIAV-MWIVGIEESA-N. The full InChI is InChI=1S/C26H32O8/c1-15(2)31-21-19(27)20(28)22(32-16(3)4)24(34-26(30)18-13-9-6-10-14-18)23(21)33-25(29)17-11-7-5-8-12-17/h5-16,19-24,27-28H,1-4H3/t19-,20+,21-,22-,23+,24-/m0/s1.
What are the key properties of [(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate?
[(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate has a molecular weight of 472.53 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5R,6S)-2-benzoyloxy-4,5-dihydroxy-3,6-di(propan-2-yloxy)cyclohexyl] benzoate is sourced from PubChem (CID 100984152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).