[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate

C22H28O9 — CID 71499927

IUPAC[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H28O9/c1-13(23)27-12-18-10-19(28-11-17-8-6-5-7-9-17)21(30-15(3)25)22(31-16(4)26)20(18)29-14(2)24/h5-9,18-22H,10-12H2,1-4H3/t18-,19-,20+,21+,22-/m0/s1
InChIKeyXVIWXESBHTURID-ITBHCLRTSA-N
MW436.46 g/mol
LogP1.95
Rot. Bonds8

About [(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate

[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate (PubChem CID 71499927) has the molecular formula C22H28O9 and a molecular weight of 436.46 g/mol. Its IUPAC name is [(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate
PubChem CID71499927
Molecular FormulaC22H28O9
Molecular Weight436.46 g/mol
Exact Mass436.17
IUPAC Name[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H28O9/c1-13(23)27-12-18-10-19(28-11-17-8-6-5-7-9-17)21(30-15(3)25)22(31-16(4)26)20(18)29-14(2)24/h5-9,18-22H,10-12H2,1-4H3/t18-,19-,20+,21+,22-/m0/s1
InChIKeyXVIWXESBHTURID-ITBHCLRTSA-N
XLogP1.95
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-hydroxy-4-[(2S,3S,4S,5R)-2,3,4-triacetyloxy-5-(acetyloxymethyl)cyclohexyl]oxybenzoate
CID 162694737
[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate
CID 153447573
[(2R,3R,4S,6S)-3-acetyloxy-6-methoxy-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 70364158
[(1S,2S,3R,5S)-2-phenylmethoxy-6-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
CID 11129110
[(2R,6R)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 174272359
[(1S,2R,3R,4S,5R,6S)-3-hydroxy-2,4,5,6-tetrakis(phenylmethoxy)cyclohexyl] acetate
CID 10674783
[(5R)-2-hydroxy-3,4-dioxo-5-phenylmethoxycyclohexyl]methyl acetate
CID 91930485
[(2R,3R,4R,5S)-5-acetyloxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl acetate
CID 134882849
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 132563961
[(2R,3R,4S,5S,6R)-4,5-diacetyloxy-3-phenylmethoxy-6-[(2R,3S,4S,5R,6S)-2,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 118869927
ethyl 2-[(2S,3S,4R,5S,6R)-4-acetyloxy-6-(acetyloxymethyl)-3,5-bis(phenylmethoxy)oxan-2-yl]acetate
CID 102315981
[3-acetyloxy-2-[4,5-diacetyloxy-6-(4,5,6-triacetyloxyoxan-3-yl)oxyoxan-3-yl]oxy-5-phenylmethoxyoxan-4-yl] acetate
CID 162876511

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate?
The IUPAC name of [(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate (CID 71499927) is [(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate.
What is the SMILES notation for [(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate?
The canonical SMILES for [(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate is CC(=O)OC[C@@H]1C[C@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate?
The InChIKey is XVIWXESBHTURID-ITBHCLRTSA-N. The full InChI is InChI=1S/C22H28O9/c1-13(23)27-12-18-10-19(28-11-17-8-6-5-7-9-17)21(30-15(3)25)22(31-16(4)26)20(18)29-14(2)24/h5-9,18-22H,10-12H2,1-4H3/t18-,19-,20+,21+,22-/m0/s1.
What are the key properties of [(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate?
[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate has a molecular weight of 436.46 g/mol, XLogP of 1.95, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate is sourced from PubChem (CID 71499927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).