[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dimethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate

C23H36O13 — CID 102115792

About [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dimethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate

[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dimethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate (PubChem CID 102115792) has the molecular formula C23H36O13 and a molecular weight of 520.53 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dimethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dimethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
• PubChem CID: 102115792
• Molecular Formula: C23H36O13
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.22
• IUPAC Name: [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dimethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate
• SMILES: C=CCO[C@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](O)[C@H](OC)[C@H]1OC
• InChI: InChI=1S/C23H36O13/c1-8-9-30-22-20(29-7)18(28-6)16(27)15(36-22)10-31-23-21(35-14(5)26)19(34-13(4)25)17(11(2)32-23)33-12(3)24/h8,11,15-23,27H,1,9-10H2,2-7H3/t11-,15+,16+,17-,18-,19+,20+,21+,22-,23+/m0/s1
• InChIKey: YUKHMFUIUFUDFR-QISDLSEBSA-N
• XLogP: -0.14
• TPSA: 154.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	-0.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dimethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dimethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate (CID 102115792) is [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dimethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dimethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dimethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate is C=CCO[C@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](O)[C@H](OC)[C@H]1OC.

What is the InChIKey of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dimethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate?

The InChIKey is YUKHMFUIUFUDFR-QISDLSEBSA-N. The full InChI is InChI=1S/C23H36O13/c1-8-9-30-22-20(29-7)18(28-6)16(27)15(36-22)10-31-23-21(35-14(5)26)19(34-13(4)25)17(11(2)32-23)33-12(3)24/h8,11,15-23,27H,1,9-10H2,2-7H3/t11-,15+,16+,17-,18-,19+,20+,21+,22-,23+/m0/s1.

What are the key properties of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dimethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate?

[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dimethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate has a molecular weight of 520.53 g/mol, XLogP of -0.14, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[(2R,3R,4S,5R,6S)-3-hydroxy-4,5-dimethoxy-6-prop-2-enoxyoxan-2-yl]methoxy]-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 102115792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).