(2S,3R,5R,7S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-7-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxy-2-[(3R)-3-[(3R)-hexa-1,5-dien-3-yl]oxypent-4-enyl]-3-hydroxy-5-(methoxymethoxy)dec-9-en-1-one

C49H79NO8SSi — CID 11535241

About (2S,3R,5R,7S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-7-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxy-2-[(3R)-3-[(3R)-hexa-1,5-dien-3-yl]oxypent-4-enyl]-3-hydroxy-5-(methoxymethoxy)dec-9-en-1-one

(2S,3R,5R,7S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-7-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxy-2-[(3R)-3-[(3R)-hexa-1,5-dien-3-yl]oxypent-4-enyl]-3-hydroxy-5-(methoxymethoxy)dec-9-en-1-one (PubChem CID 11535241) has the molecular formula C49H79NO8SSi and a molecular weight of 870.32 g/mol. Its IUPAC name is (2S,3R,5R,7S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-7-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxy-2-[(3R)-3-[(3R)-hexa-1,5-dien-3-yl]oxypent-4-enyl]-3-hydroxy-5-(methoxymethoxy)dec-9-en-1-one.

Molecular Properties

• Compound Name: (2S,3R,5R,7S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-7-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxy-2-[(3R)-3-[(3R)-hexa-1,5-dien-3-yl]oxypent-4-enyl]-3-hydroxy-5-(methoxymethoxy)dec-9-en-1-one
• PubChem CID: 11535241
• Molecular Formula: C49H79NO8SSi
• Molecular Weight: 870.32 g/mol
• Exact Mass: 869.53
• IUPAC Name: (2S,3R,5R,7S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-7-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxy-2-[(3R)-3-[(3R)-hexa-1,5-dien-3-yl]oxypent-4-enyl]-3-hydroxy-5-(methoxymethoxy)dec-9-en-1-one
• SMILES: C=CC[C@@H](C[C@@H](C[C@@H](O)[C@H](CC[C@H](C=C)O[C@@H](C=C)CC=C)C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1)OCOC)O[C@H](C=C)C(C)(C)CO[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C49H79NO8SSi/c1-15-23-40(17-3)57-41(18-4)27-28-44(47(52)50-39(32-54-48(50)59)29-38-25-21-20-22-26-38)45(51)31-43(55-34-53-14)30-42(24-16-2)58-46(19-5)49(12,13)33-56-60(35(6)7,36(8)9)37(10)11/h15-22,25-26,35-37,39-46,51H,1-5,23-24,27-34H2,6-14H3/t39-,40-,41-,42-,43-,44-,45+,46+/m0/s1
• InChIKey: STDHYXUMJYYVFN-QBZNDCMSSA-N
• XLogP: 10.70
• TPSA: 95.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 32
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.32
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5R,7S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-7-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxy-2-[(3R)-3-[(3R)-hexa-1,5-dien-3-yl]oxypent-4-enyl]-3-hydroxy-5-(methoxymethoxy)dec-9-en-1-one?

The IUPAC name of (2S,3R,5R,7S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-7-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxy-2-[(3R)-3-[(3R)-hexa-1,5-dien-3-yl]oxypent-4-enyl]-3-hydroxy-5-(methoxymethoxy)dec-9-en-1-one (CID 11535241) is (2S,3R,5R,7S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-7-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxy-2-[(3R)-3-[(3R)-hexa-1,5-dien-3-yl]oxypent-4-enyl]-3-hydroxy-5-(methoxymethoxy)dec-9-en-1-one.

What is the SMILES notation for (2S,3R,5R,7S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-7-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxy-2-[(3R)-3-[(3R)-hexa-1,5-dien-3-yl]oxypent-4-enyl]-3-hydroxy-5-(methoxymethoxy)dec-9-en-1-one?

The canonical SMILES for (2S,3R,5R,7S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-7-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxy-2-[(3R)-3-[(3R)-hexa-1,5-dien-3-yl]oxypent-4-enyl]-3-hydroxy-5-(methoxymethoxy)dec-9-en-1-one is C=CC[C@@H](C[C@@H](C[C@@H](O)[C@H](CC[C@H](C=C)O[C@@H](C=C)CC=C)C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1)OCOC)O[C@H](C=C)C(C)(C)CO[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of (2S,3R,5R,7S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-7-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxy-2-[(3R)-3-[(3R)-hexa-1,5-dien-3-yl]oxypent-4-enyl]-3-hydroxy-5-(methoxymethoxy)dec-9-en-1-one?

The InChIKey is STDHYXUMJYYVFN-QBZNDCMSSA-N. The full InChI is InChI=1S/C49H79NO8SSi/c1-15-23-40(17-3)57-41(18-4)27-28-44(47(52)50-39(32-54-48(50)59)29-38-25-21-20-22-26-38)45(51)31-43(55-34-53-14)30-42(24-16-2)58-46(19-5)49(12,13)33-56-60(35(6)7,36(8)9)37(10)11/h15-22,25-26,35-37,39-46,51H,1-5,23-24,27-34H2,6-14H3/t39-,40-,41-,42-,43-,44-,45+,46+/m0/s1.

What are the key properties of (2S,3R,5R,7S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-7-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxy-2-[(3R)-3-[(3R)-hexa-1,5-dien-3-yl]oxypent-4-enyl]-3-hydroxy-5-(methoxymethoxy)dec-9-en-1-one?

(2S,3R,5R,7S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-7-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxy-2-[(3R)-3-[(3R)-hexa-1,5-dien-3-yl]oxypent-4-enyl]-3-hydroxy-5-(methoxymethoxy)dec-9-en-1-one has a molecular weight of 870.32 g/mol, XLogP of 10.70, 32 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5R,7S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-7-[(3R)-4,4-dimethyl-5-tri(propan-2-yl)silyloxypent-1-en-3-yl]oxy-2-[(3R)-3-[(3R)-hexa-1,5-dien-3-yl]oxypent-4-enyl]-3-hydroxy-5-(methoxymethoxy)dec-9-en-1-one is sourced from PubChem (CID 11535241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).