[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6,6-bis[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]hexyl] acetate

C72H84O22 — CID 11297845

About [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6,6-bis[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]hexyl] acetate

[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6,6-bis[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]hexyl] acetate (PubChem CID 11297845) has the molecular formula C72H84O22 and a molecular weight of 1301.44 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6,6-bis[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]hexyl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6,6-bis[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]hexyl] acetate
• PubChem CID: 11297845
• Molecular Formula: C72H84O22
• Molecular Weight: 1301.44 g/mol
• Exact Mass: 1300.55
• IUPAC Name: [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6,6-bis[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]hexyl] acetate
• SMILES: CO[C@H]1O[C@H](COC(OC[C@H]2O[C@H](OC)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C72H84O22/c1-47(73)80-44-60(89-48(2)74)63(90-49(3)75)66(91-50(4)76)69(92-51(5)77)72(87-45-58-61(81-38-52-26-14-8-15-27-52)64(83-40-54-30-18-10-19-31-54)67(70(78-6)93-58)85-42-56-34-22-12-23-35-56)88-46-59-62(82-39-53-28-16-9-17-29-53)65(84-41-55-32-20-11-21-33-55)68(71(79-7)94-59)86-43-57-36-24-13-25-37-57/h8-37,58-72H,38-46H2,1-7H3/t58-,59-,60+,61-,62-,63+,64+,65+,66-,67-,68-,69+,70+,71+/m1/s1
• InChIKey: DPLAXCODQWXCMD-MOAIFNMGSA-N
• XLogP: 8.89
• TPSA: 242.26 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.44
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6,6-bis[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]hexyl] acetate?

The IUPAC name of [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6,6-bis[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]hexyl] acetate (CID 11297845) is [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6,6-bis[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]hexyl] acetate.

What is the SMILES notation for [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6,6-bis[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]hexyl] acetate?

The canonical SMILES for [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6,6-bis[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]hexyl] acetate is CO[C@H]1O[C@H](COC(OC[C@H]2O[C@H](OC)[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6,6-bis[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]hexyl] acetate?

The InChIKey is DPLAXCODQWXCMD-MOAIFNMGSA-N. The full InChI is InChI=1S/C72H84O22/c1-47(73)80-44-60(89-48(2)74)63(90-49(3)75)66(91-50(4)76)69(92-51(5)77)72(87-45-58-61(81-38-52-26-14-8-15-27-52)64(83-40-54-30-18-10-19-31-54)67(70(78-6)93-58)85-42-56-34-22-12-23-35-56)88-46-59-62(82-39-53-28-16-9-17-29-53)65(84-41-55-32-20-11-21-33-55)68(71(79-7)94-59)86-43-57-36-24-13-25-37-57/h8-37,58-72H,38-46H2,1-7H3/t58-,59-,60+,61-,62-,63+,64+,65+,66-,67-,68-,69+,70+,71+/m1/s1.

What are the key properties of [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6,6-bis[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]hexyl] acetate?

[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6,6-bis[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]hexyl] acetate has a molecular weight of 1301.44 g/mol, XLogP of 8.89, 36 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6,6-bis[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]hexyl] acetate is sourced from PubChem (CID 11297845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).