[(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate

C19H26O10 — CID 10621703

IUPAC[(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2[C@H]1C(COC(C)=O)=C[C@@H]2OC(C)=O
InChIInChI=1S/C19H26O10/c1-9(20)25-7-13-6-14(27-11(3)22)17-16(13)19(24-5)29-15(8-26-10(2)21)18(17)28-12(4)23/h6,14-19H,7-8H2,1-5H3/t14-,15+,16+,17-,18+,19+/m0/s1
InChIKeyJSUIOVAHQLASBS-SWAOIJHYSA-N
MW414.41 g/mol
LogP0.52
Rot. Bonds7

About [(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate

[(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate (PubChem CID 10621703) has the molecular formula C19H26O10 and a molecular weight of 414.41 g/mol. Its IUPAC name is [(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate.

Molecular Properties

Compound Name[(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate
PubChem CID10621703
Molecular FormulaC19H26O10
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name[(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate
SMILESCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2[C@H]1C(COC(C)=O)=C[C@@H]2OC(C)=O
InChIInChI=1S/C19H26O10/c1-9(20)25-7-13-6-14(27-11(3)22)17-16(13)19(24-5)29-15(8-26-10(2)21)18(17)28-12(4)23/h6,14-19H,7-8H2,1-5H3/t14-,15+,16+,17-,18+,19+/m0/s1
InChIKeyJSUIOVAHQLASBS-SWAOIJHYSA-N
XLogP0.52
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 50.52
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'}

Analyze [(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate?
The IUPAC name of [(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate (CID 10621703) is [(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate.
What is the SMILES notation for [(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate?
The canonical SMILES for [(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate is CO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]2[C@H]1C(COC(C)=O)=C[C@@H]2OC(C)=O.
What is the InChIKey of [(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate?
The InChIKey is JSUIOVAHQLASBS-SWAOIJHYSA-N. The full InChI is InChI=1S/C19H26O10/c1-9(20)25-7-13-6-14(27-11(3)22)17-16(13)19(24-5)29-15(8-26-10(2)21)18(17)28-12(4)23/h6,14-19H,7-8H2,1-5H3/t14-,15+,16+,17-,18+,19+/m0/s1.
What are the key properties of [(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate?
[(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate has a molecular weight of 414.41 g/mol, XLogP of 0.52, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4S,4aR,5S,7aS)-4,5-diacetyloxy-7-(acetyloxymethyl)-1-methoxy-1,3,4,4a,5,7a-hexahydrocyclopenta[c]pyran-3-yl]methyl acetate is sourced from PubChem (CID 10621703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).