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

C17H24O10 — CID 153447573

IUPAC[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate
SMILESCC(=O)OC[C@H]1CC(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H24O10/c1-8(18)23-7-13-6-14(24-9(2)19)16(26-11(4)21)17(27-12(5)22)15(13)25-10(3)20/h13-17H,6-7H2,1-5H3/t13-,14?,15-,16+,17+/m1/s1
InChIKeyNHQQATCRVHXHKV-ZCRFILTFSA-N
MW388.37 g/mol
LogP0.30
Rot. Bonds6

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

[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate (PubChem CID 153447573) has the molecular formula C17H24O10 and a molecular weight of 388.37 g/mol. Its IUPAC name is [(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate.

Molecular Properties

Compound Name[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate
PubChem CID153447573
Molecular FormulaC17H24O10
Molecular Weight388.37 g/mol
Exact Mass388.14
IUPAC Name[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate
SMILESCC(=O)OC[C@H]1CC(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C17H24O10/c1-8(18)23-7-13-6-14(24-9(2)19)16(26-11(4)21)17(27-12(5)22)15(13)25-10(3)20/h13-17H,6-7H2,1-5H3/t13-,14?,15-,16+,17+/m1/s1
InChIKeyNHQQATCRVHXHKV-ZCRFILTFSA-N
XLogP0.30
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R,3S,4R,5R)-2,3,4-triacetyloxy-5-[(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxycyclohexyl]methyl acetate
CID 23244794
[(1R,2R,3S,4S,5R)-2,3,4-triacetyloxy-5-[(2R,3R,4S,5R,6R)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxycyclohexyl]methyl acetate
CID 23244793
[(1R,2R,3S,4S,5R)-2,3,4-triacetyloxy-5-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(acetyloxymethyl)oxan-3-yl]oxycyclohexyl]methyl acetate
CID 155928587
[(1S,2R,3S,4R,5S)-2,3,4-triacetyloxy-5-phenylmethoxycyclohexyl]methyl acetate
CID 71499927
[(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate
CID 129224577
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
(2,4-diacetyloxy-5-bromo-3-methylcyclohexyl)methyl acetate
CID 66603334
[(1S,2R,3R,4R,5R)-2,3,4-triacetyloxy-5-methylcyclohexyl] acetate
CID 170294536
[(4S,5R,6R)-4,5,6-triacetyloxyoxan-2-yl]methyl acetate
CID 170261667
[(3S,6R)-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 71090759
[(3S,4S,6R)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903122
[(2S,3R,4S,6S)-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 124546051

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate?
The IUPAC name of [(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate (CID 153447573) is [(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate.
What is the SMILES notation for [(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate?
The canonical SMILES for [(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate is CC(=O)OC[C@H]1CC(OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate?
The InChIKey is NHQQATCRVHXHKV-ZCRFILTFSA-N. The full InChI is InChI=1S/C17H24O10/c1-8(18)23-7-13-6-14(24-9(2)19)16(26-11(4)21)17(27-12(5)22)15(13)25-10(3)20/h13-17H,6-7H2,1-5H3/t13-,14?,15-,16+,17+/m1/s1.
What are the key properties of [(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate?
[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate has a molecular weight of 388.37 g/mol, XLogP of 0.30, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate is sourced from PubChem (CID 153447573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).