(1S,2R,6R,8R,9S)-8-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[2-(3,4,5-trimethoxyphenyl)sulfanylethoxy]oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

C50H62O14S — CID 122208054

About (1S,2R,6R,8R,9S)-8-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[2-(3,4,5-trimethoxyphenyl)sulfanylethoxy]oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane

(1S,2R,6R,8R,9S)-8-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[2-(3,4,5-trimethoxyphenyl)sulfanylethoxy]oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (PubChem CID 122208054) has the molecular formula C50H62O14S and a molecular weight of 919.10 g/mol. Its IUPAC name is (1S,2R,6R,8R,9S)-8-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[2-(3,4,5-trimethoxyphenyl)sulfanylethoxy]oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

Molecular Properties

• Compound Name: (1S,2R,6R,8R,9S)-8-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[2-(3,4,5-trimethoxyphenyl)sulfanylethoxy]oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
• PubChem CID: 122208054
• Molecular Formula: C50H62O14S
• Molecular Weight: 919.10 g/mol
• Exact Mass: 918.39
• IUPAC Name: (1S,2R,6R,8R,9S)-8-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[2-(3,4,5-trimethoxyphenyl)sulfanylethoxy]oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane
• SMILES: COc1cc(SCCO[C@H]2[C@@H](OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc(OC)c1OC
• InChI: InChI=1S/C50H62O14S/c1-49(2)61-42-39(60-48-46(44(42)62-49)63-50(3,4)64-48)31-58-47-45(55-23-24-65-35-25-36(51-5)40(53-7)37(26-35)52-6)43(57-29-34-21-15-10-16-22-34)41(56-28-33-19-13-9-14-20-33)38(59-47)30-54-27-32-17-11-8-12-18-32/h8-22,25-26,38-39,41-48H,23-24,27-31H2,1-7H3/t38-,39-,41-,42+,43+,44+,45-,46-,47+,48-/m1/s1
• InChIKey: LAEQTCOSTPYTBR-OWEJLGHASA-N
• XLogP: 7.72
• TPSA: 129.22 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 21
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.10
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8R,9S)-8-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[2-(3,4,5-trimethoxyphenyl)sulfanylethoxy]oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?

The IUPAC name of (1S,2R,6R,8R,9S)-8-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[2-(3,4,5-trimethoxyphenyl)sulfanylethoxy]oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane (CID 122208054) is (1S,2R,6R,8R,9S)-8-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[2-(3,4,5-trimethoxyphenyl)sulfanylethoxy]oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane.

What is the SMILES notation for (1S,2R,6R,8R,9S)-8-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[2-(3,4,5-trimethoxyphenyl)sulfanylethoxy]oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?

The canonical SMILES for (1S,2R,6R,8R,9S)-8-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[2-(3,4,5-trimethoxyphenyl)sulfanylethoxy]oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is COc1cc(SCCO[C@H]2[C@@H](OC[C@H]3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]4OC(C)(C)O[C@H]43)O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)cc(OC)c1OC.

What is the InChIKey of (1S,2R,6R,8R,9S)-8-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[2-(3,4,5-trimethoxyphenyl)sulfanylethoxy]oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?

The InChIKey is LAEQTCOSTPYTBR-OWEJLGHASA-N. The full InChI is InChI=1S/C50H62O14S/c1-49(2)61-42-39(60-48-46(44(42)62-49)63-50(3,4)64-48)31-58-47-45(55-23-24-65-35-25-36(51-5)40(53-7)37(26-35)52-6)43(57-29-34-21-15-10-16-22-34)41(56-28-33-19-13-9-14-20-33)38(59-47)30-54-27-32-17-11-8-12-18-32/h8-22,25-26,38-39,41-48H,23-24,27-31H2,1-7H3/t38-,39-,41-,42+,43+,44+,45-,46-,47+,48-/m1/s1.

What are the key properties of (1S,2R,6R,8R,9S)-8-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[2-(3,4,5-trimethoxyphenyl)sulfanylethoxy]oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane?

(1S,2R,6R,8R,9S)-8-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[2-(3,4,5-trimethoxyphenyl)sulfanylethoxy]oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane has a molecular weight of 919.10 g/mol, XLogP of 7.72, 21 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,8R,9S)-8-[[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[2-(3,4,5-trimethoxyphenyl)sulfanylethoxy]oxan-2-yl]oxymethyl]-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane is sourced from PubChem (CID 122208054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).