[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-[3,4-bis(phenylmethoxy)phenyl]prop-2-enoate

C67H70O20 — CID 10820173

About [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-[3,4-bis(phenylmethoxy)phenyl]prop-2-enoate

[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-[3,4-bis(phenylmethoxy)phenyl]prop-2-enoate (PubChem CID 10820173) has the molecular formula C67H70O20 and a molecular weight of 1195.28 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-[3,4-bis(phenylmethoxy)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-[3,4-bis(phenylmethoxy)phenyl]prop-2-enoate
• PubChem CID: 10820173
• Molecular Formula: C67H70O20
• Molecular Weight: 1195.28 g/mol
• Exact Mass: 1194.45
• IUPAC Name: [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-[3,4-bis(phenylmethoxy)phenyl]prop-2-enoate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C2OC(C)=O)[C@@H]1OC(=O)/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
• InChI: InChI=1S/C67H70O20/c1-42-60(81-44(3)69)62(82-45(4)70)65(84-47(6)72)67(80-42)87-63-61(86-59(73)32-29-48-27-30-54(76-37-50-19-11-7-12-20-50)56(35-48)78-39-52-23-15-9-16-24-52)58(41-75-43(2)68)85-66(64(63)83-46(5)71)74-34-33-49-28-31-55(77-38-51-21-13-8-14-22-51)57(36-49)79-40-53-25-17-10-18-26-53/h7-32,35-36,42,58,60-67H,33-34,37-41H2,1-6H3/b32-29+/t42-,58+,60-,61+,62+,63-,64+,65?,66+,67-/m0/s1
• InChIKey: AAKVOXWGYZQSCC-XMBLBFIDSA-N
• XLogP: 9.33
• TPSA: 231.64 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 27
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.28
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-[3,4-bis(phenylmethoxy)phenyl]prop-2-enoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-[3,4-bis(phenylmethoxy)phenyl]prop-2-enoate (CID 10820173) is [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-[3,4-bis(phenylmethoxy)phenyl]prop-2-enoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-[3,4-bis(phenylmethoxy)phenyl]prop-2-enoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-[3,4-bis(phenylmethoxy)phenyl]prop-2-enoate is CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C2OC(C)=O)[C@@H]1OC(=O)/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.

What is the InChIKey of [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-[3,4-bis(phenylmethoxy)phenyl]prop-2-enoate?

The InChIKey is AAKVOXWGYZQSCC-XMBLBFIDSA-N. The full InChI is InChI=1S/C67H70O20/c1-42-60(81-44(3)69)62(82-45(4)70)65(84-47(6)72)67(80-42)87-63-61(86-59(73)32-29-48-27-30-54(76-37-50-19-11-7-12-20-50)56(35-48)78-39-52-23-15-9-16-24-52)58(41-75-43(2)68)85-66(64(63)83-46(5)71)74-34-33-49-28-31-55(77-38-51-21-13-8-14-22-51)57(36-49)79-40-53-25-17-10-18-26-53/h7-32,35-36,42,58,60-67H,33-34,37-41H2,1-6H3/b32-29+/t42-,58+,60-,61+,62+,63-,64+,65?,66+,67-/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-[3,4-bis(phenylmethoxy)phenyl]prop-2-enoate?

[(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-[3,4-bis(phenylmethoxy)phenyl]prop-2-enoate has a molecular weight of 1195.28 g/mol, XLogP of 9.33, 27 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-5-acetyloxy-2-(acetyloxymethyl)-6-[2-[3,4-bis(phenylmethoxy)phenyl]ethoxy]-4-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-[3,4-bis(phenylmethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 10820173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).