[(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate

C17H22O10 — CID 46915876

IUPAC[(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H22O10/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/h6,14-17H,7H2,1-5H3/t14-,15+,16+,17+/m1/s1
InChIKeyNYFSBMUKENNJQN-QZWWFDLISA-N
MW386.35 g/mol
LogP0.22
Rot. Bonds6

About [(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate

[(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate (PubChem CID 46915876) has the molecular formula C17H22O10 and a molecular weight of 386.35 g/mol. Its IUPAC name is [(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate
PubChem CID46915876
Molecular FormulaC17H22O10
Molecular Weight386.35 g/mol
Exact Mass386.12
IUPAC Name[(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate
SMILESCC(=O)OCC1=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C17H22O10/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/h6,14-17H,7H2,1-5H3/t14-,15+,16+,17+/m1/s1
InChIKeyNYFSBMUKENNJQN-QZWWFDLISA-N
XLogP0.22
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4S,5R,6S)-3,4,6-triacetyloxy-5-bromocyclohexen-1-yl]methyl acetate
CID 46915875
(3,4,6-triacetyloxy-5-benzoyloxycyclohexen-1-yl)methyl benzoate
CID 14890279
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxan-2-yl]methyl acetate
CID 11290867
[(3S,4R,5R,6R)-6-acetyloxy-5-benzoyloxy-3-ethoxy-4-hydroxycyclohexen-1-yl]methyl benzoate
CID 102584787
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-3-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4-diacetyloxy-6-methyl-5-[[(1R,4R,5S,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]amino]oxan-2-yl]oxyoxan-2-yl]oxy-6-methoxyoxan-2-yl]methyl acetate
CID 100998838
[3,4,5-triacetyloxy-6-[[5-acetyloxy-7-(acetyloxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl]oxy]oxan-2-yl]methyl acetate
CID 3699157
[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[(3R,4S,5R,6R)-5-acetamido-3,4-diacetyloxy-6-methyl-5-[(1R,4R,5R,6S)-4,5,6-triacetyloxy-3-(acetyloxymethyl)cyclohex-2-en-1-yl]oxan-2-yl]oxy-3,4-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-4,5-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
CID 175628450
(6-acetyloxy-5-benzoyloxy-3,4-dihydroxycyclohexen-1-yl)methyl benzoate
CID 72666659
[(1R,4S,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4,5-bis(methoxymethoxy)cyclopent-2-en-1-yl] acetate
CID 10318253
(3,4-diacetyloxy-5-iodo-3,4-dihydro-2H-pyran-2-yl)methyl acetate
CID 146163214
[(2R,3R,4R)-3,4-diacetyloxy-(513C)3,4-dihydro-2H-pyran-2-yl]methyl acetate
CID 118855924
ethyl (2S,3R,4S)-2,3,4-triacetyloxy-3,4-dihydro-2H-pyran-6-carboxylate
CID 56652453

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate?
The IUPAC name of [(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate (CID 46915876) is [(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate is CC(=O)OCC1=C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate?
The InChIKey is NYFSBMUKENNJQN-QZWWFDLISA-N. The full InChI is InChI=1S/C17H22O10/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/h6,14-17H,7H2,1-5H3/t14-,15+,16+,17+/m1/s1.
What are the key properties of [(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate?
[(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate has a molecular weight of 386.35 g/mol, XLogP of 0.22, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6S)-3,4,5,6-tetraacetyloxycyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 46915876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).