[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-2-oxocyclohexyl]methoxy]oxan-2-yl]methyl acetate

C21H30O11 — CID 10551834

IUPAC[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-2-oxocyclohexyl]methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC[C@@H]2CCCCC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H30O11/c1-11(22)27-10-17-18(29-12(2)23)19(30-13(3)24)20(31-14(4)25)21(32-17)28-9-15-7-5-6-8-16(15)26/h15,17-21H,5-10H2,1-4H3/t15-,17+,18+,19-,20+,21+/m0/s1
InChIKeyJUDBMKVYEPJTCB-ZRWXNEIDSA-N
MW458.46 g/mol
LogP0.85
Rot. Bonds8

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-2-oxocyclohexyl]methoxy]oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-2-oxocyclohexyl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 10551834) has the molecular formula C21H30O11 and a molecular weight of 458.46 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-2-oxocyclohexyl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-2-oxocyclohexyl]methoxy]oxan-2-yl]methyl acetate
PubChem CID10551834
Molecular FormulaC21H30O11
Molecular Weight458.46 g/mol
Exact Mass458.18
IUPAC Name[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-2-oxocyclohexyl]methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC[C@@H]2CCCCC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C21H30O11/c1-11(22)27-10-17-18(29-12(2)23)19(30-13(3)24)20(31-14(4)25)21(32-17)28-9-15-7-5-6-8-16(15)26/h15,17-21H,5-10H2,1-4H3/t15-,17+,18+,19-,20+,21+/m0/s1
InChIKeyJUDBMKVYEPJTCB-ZRWXNEIDSA-N
XLogP0.85
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-2-oxocyclohexyl]methoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-2-oxocyclohexyl]methoxy]oxan-2-yl]methyl acetate (CID 10551834) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-2-oxocyclohexyl]methoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-2-oxocyclohexyl]methoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-2-oxocyclohexyl]methoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC[C@@H]2CCCCC2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-2-oxocyclohexyl]methoxy]oxan-2-yl]methyl acetate?
The InChIKey is JUDBMKVYEPJTCB-ZRWXNEIDSA-N. The full InChI is InChI=1S/C21H30O11/c1-11(22)27-10-17-18(29-12(2)23)19(30-13(3)24)20(31-14(4)25)21(32-17)28-9-15-7-5-6-8-16(15)26/h15,17-21H,5-10H2,1-4H3/t15-,17+,18+,19-,20+,21+/m0/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-2-oxocyclohexyl]methoxy]oxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-2-oxocyclohexyl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 458.46 g/mol, XLogP of 0.85, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(1S)-2-oxocyclohexyl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 10551834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).