[(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate

C33H54O12 — CID 11834749

IUPAC[(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate
SMILESCC(=O)OC1C(OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)C(OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C33H54O12/c1-17(2)12-23(35)41-29-28(40-22(11)34)30(42-24(36)13-18(3)4)32(44-26(38)15-20(7)8)33(45-27(39)16-21(9)10)31(29)43-25(37)14-19(5)6/h17-21,28-33H,12-16H2,1-11H3/t28?,29-,30?,31+,32-,33?/m1/s1
InChIKeyARSQVIDFGLGTQL-JAYATNJUSA-N
MW642.78 g/mol
LogP4.72
Rot. Bonds16

About [(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate

[(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate (PubChem CID 11834749) has the molecular formula C33H54O12 and a molecular weight of 642.78 g/mol. Its IUPAC name is [(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate
PubChem CID11834749
Molecular FormulaC33H54O12
Molecular Weight642.78 g/mol
Exact Mass642.36
IUPAC Name[(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate
SMILESCC(=O)OC1C(OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)C(OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C33H54O12/c1-17(2)12-23(35)41-29-28(40-22(11)34)30(42-24(36)13-18(3)4)32(44-26(38)15-20(7)8)33(45-27(39)16-21(9)10)31(29)43-25(37)14-19(5)6/h17-21,28-33H,12-16H2,1-11H3/t28?,29-,30?,31+,32-,33?/m1/s1
InChIKeyARSQVIDFGLGTQL-JAYATNJUSA-N
XLogP4.72
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.78
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate with MolForge

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Related Compounds

[2,3-diacetyloxy-4,5-dihydroxy-6-(3-methylbutanoyloxy)cyclohexyl] 2-methylbut-2-enoate
CID 163048790
[(2S,3R,5R,6R)-2,3,4,5,6-pentaacetyloxycyclohexyl] propanoate
CID 124851501
[2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate
CID 162985905
[2,3,4,5-tetraacetyloxy-6-(3-hydroxypropoxy)cyclohexyl] acetate
CID 123416925
3-methylbutaneperoxoic acid;hydrate
CID 174845588
bis(3-methylbutanoyloxy)methyl 3-methylbutanoate
CID 167684168
sulfanyl 3-methylbutanoate
CID 22000008
dicyclopropylmethyl 3-methylbutanoate
CID 58845712
[(2R,3R,4S,5S)-4-acetyloxy-2,5-di(propan-2-yl)oxolan-3-yl] acetate
CID 164775782
cyclohex-2-en-1-yl 3-methylbutanoate
CID 3016266
[(1S,5R)-2,7,7-trimethyl-6-bicyclo[3.1.1]hept-2-enyl] 3-methylbutanoate
CID 23305113
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(3-methylbutanoylamino)oxan-2-yl]methyl acetate
CID 11396320

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate?
The IUPAC name of [(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate (CID 11834749) is [(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate.
What is the SMILES notation for [(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate?
The canonical SMILES for [(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate is CC(=O)OC1C(OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)C(OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C.
What is the InChIKey of [(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate?
The InChIKey is ARSQVIDFGLGTQL-JAYATNJUSA-N. The full InChI is InChI=1S/C33H54O12/c1-17(2)12-23(35)41-29-28(40-22(11)34)30(42-24(36)13-18(3)4)32(44-26(38)15-20(7)8)33(45-27(39)16-21(9)10)31(29)43-25(37)14-19(5)6/h17-21,28-33H,12-16H2,1-11H3/t28?,29-,30?,31+,32-,33?/m1/s1.
What are the key properties of [(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate?
[(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate has a molecular weight of 642.78 g/mol, XLogP of 4.72, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,6R)-2-acetyloxy-3,4,5,6-tetrakis(3-methylbutanoyloxy)cyclohexyl] 3-methylbutanoate is sourced from PubChem (CID 11834749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).