(2R,3R,6S)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-3-ol

C41H46O9 — CID 66554617

About (2R,3R,6S)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-3-ol

(2R,3R,6S)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-3-ol (PubChem CID 66554617) has the molecular formula C41H46O9 and a molecular weight of 682.81 g/mol. Its IUPAC name is (2R,3R,6S)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-3-ol.

Molecular Properties

• Compound Name: (2R,3R,6S)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-3-ol
• PubChem CID: 66554617
• Molecular Formula: C41H46O9
• Molecular Weight: 682.81 g/mol
• Exact Mass: 682.31
• IUPAC Name: (2R,3R,6S)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-3-ol
• SMILES: CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2C=C[C@@H](O)[C@@H](COCc3ccccc3)O2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C41H46O9/c1-43-41-40(47-27-33-20-12-5-13-21-33)39(46-26-32-18-10-4-11-19-32)38(36(49-41)29-45-25-31-16-8-3-9-17-31)50-37-23-22-34(42)35(48-37)28-44-24-30-14-6-2-7-15-30/h2-23,34-42H,24-29H2,1H3/t34-,35-,36-,37+,38-,39+,40-,41+/m1/s1
• InChIKey: AXZHZVNFZXXOCW-BELHCJFVSA-N
• XLogP: 5.99
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.81
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6S)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-3-ol?

The IUPAC name of (2R,3R,6S)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-3-ol (CID 66554617) is (2R,3R,6S)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-3-ol.

What is the SMILES notation for (2R,3R,6S)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-3-ol?

The canonical SMILES for (2R,3R,6S)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-3-ol is CO[C@H]1O[C@H](COCc2ccccc2)[C@@H](O[C@H]2C=C[C@@H](O)[C@@H](COCc3ccccc3)O2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of (2R,3R,6S)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-3-ol?

The InChIKey is AXZHZVNFZXXOCW-BELHCJFVSA-N. The full InChI is InChI=1S/C41H46O9/c1-43-41-40(47-27-33-20-12-5-13-21-33)39(46-26-32-18-10-4-11-19-32)38(36(49-41)29-45-25-31-16-8-3-9-17-31)50-37-23-22-34(42)35(48-37)28-44-24-30-14-6-2-7-15-30/h2-23,34-42H,24-29H2,1H3/t34-,35-,36-,37+,38-,39+,40-,41+/m1/s1.

What are the key properties of (2R,3R,6S)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-3-ol?

(2R,3R,6S)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-3-ol has a molecular weight of 682.81 g/mol, XLogP of 5.99, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,6S)-6-[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-3-ol is sourced from PubChem (CID 66554617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).