(2S)-1-[2-[(E,2S,5R,6S,7R,8R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methoxy-7-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-5-tri(propan-2-yl)silyloxynon-3-en-2-yl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol

C49H80O8S2Si — CID 134936370

About (2S)-1-[2-[(E,2S,5R,6S,7R,8R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methoxy-7-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-5-tri(propan-2-yl)silyloxynon-3-en-2-yl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol

(2S)-1-[2-[(E,2S,5R,6S,7R,8R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methoxy-7-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-5-tri(propan-2-yl)silyloxynon-3-en-2-yl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol (PubChem CID 134936370) has the molecular formula C49H80O8S2Si and a molecular weight of 889.39 g/mol. Its IUPAC name is (2S)-1-[2-[(E,2S,5R,6S,7R,8R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methoxy-7-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-5-tri(propan-2-yl)silyloxynon-3-en-2-yl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[2-[(E,2S,5R,6S,7R,8R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methoxy-7-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-5-tri(propan-2-yl)silyloxynon-3-en-2-yl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol
• PubChem CID: 134936370
• Molecular Formula: C49H80O8S2Si
• Molecular Weight: 889.39 g/mol
• Exact Mass: 888.51
• IUPAC Name: (2S)-1-[2-[(E,2S,5R,6S,7R,8R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methoxy-7-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-5-tri(propan-2-yl)silyloxynon-3-en-2-yl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol
• SMILES: COc1ccc(CO[C@H]([C@@H](C)[C@H](OC)[C@@H]2COC(C)(C)O2)[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/[C@H](C)C2(C[C@H](O)COCc3ccccc3)SCCCS2)cc1
• InChI: InChI=1S/C49H80O8S2Si/c1-33(2)60(34(3)4,35(5)6)57-45(36(7)27-37(8)49(58-25-18-26-59-49)28-42(50)31-53-29-40-19-16-15-17-20-40)38(9)46(54-30-41-21-23-43(51-13)24-22-41)39(10)47(52-14)44-32-55-48(11,12)56-44/h15-17,19-24,27,33-35,37-39,42,44-47,50H,18,25-26,28-32H2,1-14H3/b36-27+/t37-,38+,39+,42-,44-,45-,46-,47-/m0/s1
• InChIKey: JLPXOIXTDAPIJV-UOWDKXBHSA-N
• XLogP: 11.70
• TPSA: 84.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.39
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[(E,2S,5R,6S,7R,8R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methoxy-7-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-5-tri(propan-2-yl)silyloxynon-3-en-2-yl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol?

The IUPAC name of (2S)-1-[2-[(E,2S,5R,6S,7R,8R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methoxy-7-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-5-tri(propan-2-yl)silyloxynon-3-en-2-yl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol (CID 134936370) is (2S)-1-[2-[(E,2S,5R,6S,7R,8R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methoxy-7-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-5-tri(propan-2-yl)silyloxynon-3-en-2-yl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol.

What is the SMILES notation for (2S)-1-[2-[(E,2S,5R,6S,7R,8R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methoxy-7-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-5-tri(propan-2-yl)silyloxynon-3-en-2-yl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol?

The canonical SMILES for (2S)-1-[2-[(E,2S,5R,6S,7R,8R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methoxy-7-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-5-tri(propan-2-yl)silyloxynon-3-en-2-yl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol is COc1ccc(CO[C@H]([C@@H](C)[C@H](OC)[C@@H]2COC(C)(C)O2)[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/[C@H](C)C2(C[C@H](O)COCc3ccccc3)SCCCS2)cc1.

What is the InChIKey of (2S)-1-[2-[(E,2S,5R,6S,7R,8R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methoxy-7-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-5-tri(propan-2-yl)silyloxynon-3-en-2-yl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol?

The InChIKey is JLPXOIXTDAPIJV-UOWDKXBHSA-N. The full InChI is InChI=1S/C49H80O8S2Si/c1-33(2)60(34(3)4,35(5)6)57-45(36(7)27-37(8)49(58-25-18-26-59-49)28-42(50)31-53-29-40-19-16-15-17-20-40)38(9)46(54-30-41-21-23-43(51-13)24-22-41)39(10)47(52-14)44-32-55-48(11,12)56-44/h15-17,19-24,27,33-35,37-39,42,44-47,50H,18,25-26,28-32H2,1-14H3/b36-27+/t37-,38+,39+,42-,44-,45-,46-,47-/m0/s1.

What are the key properties of (2S)-1-[2-[(E,2S,5R,6S,7R,8R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methoxy-7-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-5-tri(propan-2-yl)silyloxynon-3-en-2-yl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol?

(2S)-1-[2-[(E,2S,5R,6S,7R,8R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methoxy-7-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-5-tri(propan-2-yl)silyloxynon-3-en-2-yl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol has a molecular weight of 889.39 g/mol, XLogP of 11.70, 24 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-[(E,2S,5R,6S,7R,8R,9S)-9-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-9-methoxy-7-[(4-methoxyphenyl)methoxy]-4,6,8-trimethyl-5-tri(propan-2-yl)silyloxynon-3-en-2-yl]-1,3-dithian-2-yl]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 134936370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).