[(2R,3S,6S)-6-[[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methoxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C23H34O11 — CID 11755148

IUPAC[(2R,3S,6S)-6-[[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methoxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@H]2COC(C)(C)O2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C23H34O11/c1-12(24)26-10-16-15(29-13(2)25)7-8-18(30-16)27-9-14-19(17-11-28-22(3,4)32-17)31-21-20(14)33-23(5,6)34-21/h7-8,14-21H,9-11H2,1-6H3/t14-,15-,16+,17+,18-,19-,20+,21+/m0/s1
InChIKeyFPMKSGOVZRVIQY-MXYSOCMLSA-N
MW486.51 g/mol
LogP1.42
Rot. Bonds7

About [(2R,3S,6S)-6-[[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methoxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-6-[[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methoxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 11755148) has the molecular formula C23H34O11 and a molecular weight of 486.51 g/mol. Its IUPAC name is [(2R,3S,6S)-6-[[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methoxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-6-[[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methoxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID11755148
Molecular FormulaC23H34O11
Molecular Weight486.51 g/mol
Exact Mass486.21
IUPAC Name[(2R,3S,6S)-6-[[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methoxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@H]2COC(C)(C)O2)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C23H34O11/c1-12(24)26-10-16-15(29-13(2)25)7-8-18(30-16)27-9-14-19(17-11-28-22(3,4)32-17)31-21-20(14)33-23(5,6)34-21/h7-8,14-21H,9-11H2,1-6H3/t14-,15-,16+,17+,18-,19-,20+,21+/m0/s1
InChIKeyFPMKSGOVZRVIQY-MXYSOCMLSA-N
XLogP1.42
TPSA117.21 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.51
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S,6S)-6-[[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methoxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-6-[[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methoxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-6-[[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methoxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 11755148) is [(2R,3S,6S)-6-[[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methoxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-6-[[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methoxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-6-[[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methoxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC[C@@H]2[C@H]3OC(C)(C)O[C@H]3O[C@@H]2[C@H]2COC(C)(C)O2)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6S)-6-[[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methoxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is FPMKSGOVZRVIQY-MXYSOCMLSA-N. The full InChI is InChI=1S/C23H34O11/c1-12(24)26-10-16-15(29-13(2)25)7-8-18(30-16)27-9-14-19(17-11-28-22(3,4)32-17)31-21-20(14)33-23(5,6)34-21/h7-8,14-21H,9-11H2,1-6H3/t14-,15-,16+,17+,18-,19-,20+,21+/m0/s1.
What are the key properties of [(2R,3S,6S)-6-[[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methoxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-6-[[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methoxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 486.51 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-6-[[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]methoxy]-3-acetyloxy-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 11755148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).