[(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate

C26H42O11 — CID 93045526

IUPAC[(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)C(O)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C
InChIInChI=1S/C26H42O11/c1-11(2)22(28)33-17-16(27)18(34-23(29)12(3)4)20(36-25(31)14(7)8)21(37-26(32)15(9)10)19(17)35-24(30)13(5)6/h11-21,27H,1-10H3/t16?,17-,18+,19-,20+,21?
InChIKeyPOYLUMRXMKSMJK-OLFSXFQMSA-N
MW530.61 g/mol
LogP2.20
Rot. Bonds10

About [(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate

[(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate (PubChem CID 93045526) has the molecular formula C26H42O11 and a molecular weight of 530.61 g/mol. Its IUPAC name is [(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
PubChem CID93045526
Molecular FormulaC26H42O11
Molecular Weight530.61 g/mol
Exact Mass530.27
IUPAC Name[(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
SMILESCC(C)C(=O)OC1[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)C(O)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C
InChIInChI=1S/C26H42O11/c1-11(2)22(28)33-17-16(27)18(34-23(29)12(3)4)20(36-25(31)14(7)8)21(37-26(32)15(9)10)19(17)35-24(30)13(5)6/h11-21,27H,1-10H3/t16?,17-,18+,19-,20+,21?
InChIKeyPOYLUMRXMKSMJK-OLFSXFQMSA-N
XLogP2.20
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 4178515
[2,6-bis(2-methylpropanoyloxy)-3,4,5-triphosphonooxycyclohexyl] 2-methylpropanoate
CID 22316359
cyclopropyl 2-methylpropanoate
CID 54511576
(2,2-dibromocyclopropyl) 2-methylpropanoate
CID 134894365
(3,3-dimethylcyclobutyl) 2-methylpropanoate
CID 130735356
[(2R,3S,4R,5R,6S)-3,5-dihydroxy-2-methoxy-6-methyloxan-4-yl] 2-methylpropanoate
CID 132992149
[(1R,2S,5R,6R)-2,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-3-en-1-yl] 2-methylpropanoate
CID 102366303
[(3R,4S)-4-hydroxyoxolan-3-yl] 2-methylpropanoate
CID 11137612
[2,3,6-tris(ethoxycarbonyloxy)-5-hydroxy-4-methoxycyclohexyl] (2S)-2-amino-3-methylbutanoate
CID 118203048
[3-acetyloxy-4,5-dihydroxy-2,6-bis(2-methylbut-2-enoyloxy)cyclohexyl] 2-methylbutanoate
CID 162921378
[2,3,4-tris[(2,2-dichloroacetyl)oxy]-6-hydroxy-5-phosphonooxycyclohexyl] 2,2-dichloroacetate
CID 21276942
[(1R,2R)-2-methylcyclopentyl] 2-methylpropanoate
CID 156545215

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate?
The IUPAC name of [(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate (CID 93045526) is [(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate.
What is the SMILES notation for [(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate?
The canonical SMILES for [(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate is CC(C)C(=O)OC1[C@@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)C(O)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C.
What is the InChIKey of [(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate?
The InChIKey is POYLUMRXMKSMJK-OLFSXFQMSA-N. The full InChI is InChI=1S/C26H42O11/c1-11(2)22(28)33-17-16(27)18(34-23(29)12(3)4)20(36-25(31)14(7)8)21(37-26(32)15(9)10)19(17)35-24(30)13(5)6/h11-21,27H,1-10H3/t16?,17-,18+,19-,20+,21?.
What are the key properties of [(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate?
[(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate has a molecular weight of 530.61 g/mol, XLogP of 2.20, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,6S)-2-hydroxy-3,4,5,6-tetrakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate is sourced from PubChem (CID 93045526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).