(5R,5aR,8aR,9R)-5-[[(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

C42H42O11 — CID 53253825

About (5R,5aR,8aR,9R)-5-[[(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one

(5R,5aR,8aR,9R)-5-[[(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (PubChem CID 53253825) has the molecular formula C42H42O11 and a molecular weight of 722.79 g/mol. Its IUPAC name is (5R,5aR,8aR,9R)-5-[[(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

Molecular Properties

• Compound Name: (5R,5aR,8aR,9R)-5-[[(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
• PubChem CID: 53253825
• Molecular Formula: C42H42O11
• Molecular Weight: 722.79 g/mol
• Exact Mass: 722.27
• IUPAC Name: (5R,5aR,8aR,9R)-5-[[(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3C=C[C@H](OCc5ccccc5)[C@@H](COCc5ccccc5)O3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
• InChI: InChI=1S/C42H42O11/c1-44-34-16-27(17-35(45-2)41(34)46-3)38-28-18-32-33(51-24-50-32)19-29(28)40(30-22-49-42(43)39(30)38)53-37-15-14-31(48-21-26-12-8-5-9-13-26)36(52-37)23-47-20-25-10-6-4-7-11-25/h4-19,30-31,36-40H,20-24H2,1-3H3/t30-,31-,36+,37+,38+,39-,40-/m0/s1
• InChIKey: RNFKXLFZFCZXGK-RJMMMJMFSA-N
• XLogP: 6.52
• TPSA: 109.37 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.79
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R,5aR,8aR,9R)-5-[[(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?

The IUPAC name of (5R,5aR,8aR,9R)-5-[[(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one (CID 53253825) is (5R,5aR,8aR,9R)-5-[[(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one.

What is the SMILES notation for (5R,5aR,8aR,9R)-5-[[(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?

The canonical SMILES for (5R,5aR,8aR,9R)-5-[[(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is COc1cc([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3C=C[C@H](OCc5ccccc5)[C@@H](COCc5ccccc5)O3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.

What is the InChIKey of (5R,5aR,8aR,9R)-5-[[(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?

The InChIKey is RNFKXLFZFCZXGK-RJMMMJMFSA-N. The full InChI is InChI=1S/C42H42O11/c1-44-34-16-27(17-35(45-2)41(34)46-3)38-28-18-32-33(51-24-50-32)19-29(28)40(30-22-49-42(43)39(30)38)53-37-15-14-31(48-21-26-12-8-5-9-13-26)36(52-37)23-47-20-25-10-6-4-7-11-25/h4-19,30-31,36-40H,20-24H2,1-3H3/t30-,31-,36+,37+,38+,39-,40-/m0/s1.

What are the key properties of (5R,5aR,8aR,9R)-5-[[(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one?

(5R,5aR,8aR,9R)-5-[[(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one has a molecular weight of 722.79 g/mol, XLogP of 6.52, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,5aR,8aR,9R)-5-[[(2R,3S,6S)-3-phenylmethoxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one is sourced from PubChem (CID 53253825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).