[(2R)-octan-2-yl] 4-[4-[4-[6-[2,4,6,8-tetramethyl-4,6,8-tris[6-[4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]hexyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]hexoxy]benzoyl]oxyphenyl]benzoate

C140H176O24Si4 — CID 100982290

About [(2R)-octan-2-yl] 4-[4-[4-[6-[2,4,6,8-tetramethyl-4,6,8-tris[6-[4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]hexyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]hexoxy]benzoyl]oxyphenyl]benzoate

[(2R)-octan-2-yl] 4-[4-[4-[6-[2,4,6,8-tetramethyl-4,6,8-tris[6-[4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]hexyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]hexoxy]benzoyl]oxyphenyl]benzoate (PubChem CID 100982290) has the molecular formula C140H176O24Si4 and a molecular weight of 2355.27 g/mol. Its IUPAC name is [(2R)-octan-2-yl] 4-[4-[4-[6-[2,4,6,8-tetramethyl-4,6,8-tris[6-[4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]hexyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]hexoxy]benzoyl]oxyphenyl]benzoate.

Molecular Properties

• Compound Name: [(2R)-octan-2-yl] 4-[4-[4-[6-[2,4,6,8-tetramethyl-4,6,8-tris[6-[4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]hexyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]hexoxy]benzoyl]oxyphenyl]benzoate
• PubChem CID: 100982290
• Molecular Formula: C140H176O24Si4
• Molecular Weight: 2355.27 g/mol
• Exact Mass: 2353.16
• IUPAC Name: [(2R)-octan-2-yl] 4-[4-[4-[6-[2,4,6,8-tetramethyl-4,6,8-tris[6-[4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]hexyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]hexoxy]benzoyl]oxyphenyl]benzoate
• SMILES: CCCCCC[C@@H](C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCC[Si]4(C)O[Si](C)(CCCCCCOc5ccc(C(=O)Oc6ccc(-c7ccc(C(=O)O[C@H](C)CCCCCC)cc7)cc6)cc5)O[Si](C)(CCCCCCOc5ccc(C(=O)Oc6ccc(-c7ccc(C(=O)O[C@H](C)CCCCCC)cc7)cc6)cc5)O[Si](C)(CCCCCCOc5ccc(C(=O)Oc6ccc(-c7ccc(C(=O)O[C@H](C)CCCCCC)cc7)cc6)cc5)O4)cc3)cc2)cc1
• InChI: InChI=1S/C140H176O24Si4/c1-13-17-21-33-45-105(5)153-133(141)117-57-49-109(50-58-117)113-65-89-129(90-66-113)157-137(145)121-73-81-125(82-74-121)149-97-37-25-29-41-101-165(9)161-166(10,102-42-30-26-38-98-150-126-83-75-122(76-84-126)138(146)158-130-91-67-114(68-92-130)110-51-59-118(60-52-110)134(142)154-106(6)46-34-22-18-14-2)163-168(12,104-44-32-28-40-100-152-128-87-79-124(80-88-128)140(148)160-132-95-71-116(72-96-132)112-55-63-120(64-56-112)136(144)156-108(8)48-36-24-20-16-4)164-167(11,162-165)103-43-31-27-39-99-151-127-85-77-123(78-86-127)139(147)159-131-93-69-115(70-94-131)111-53-61-119(62-54-111)135(143)155-107(7)47-35-23-19-15-3/h49-96,105-108H,13-48,97-104H2,1-12H3/t105-,106-,107-,108-,165?,166?,167?,168?/m1/s1
• InChIKey: VYUBJNGKBUFTOD-XIEQMIJHSA-N
• XLogP: 36.52
• TPSA: 284.24 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 72
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2355.27
LogP ≤ 5	36.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-octan-2-yl] 4-[4-[4-[6-[2,4,6,8-tetramethyl-4,6,8-tris[6-[4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]hexyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]hexoxy]benzoyl]oxyphenyl]benzoate?

The IUPAC name of [(2R)-octan-2-yl] 4-[4-[4-[6-[2,4,6,8-tetramethyl-4,6,8-tris[6-[4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]hexyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]hexoxy]benzoyl]oxyphenyl]benzoate (CID 100982290) is [(2R)-octan-2-yl] 4-[4-[4-[6-[2,4,6,8-tetramethyl-4,6,8-tris[6-[4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]hexyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]hexoxy]benzoyl]oxyphenyl]benzoate.

What is the SMILES notation for [(2R)-octan-2-yl] 4-[4-[4-[6-[2,4,6,8-tetramethyl-4,6,8-tris[6-[4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]hexyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]hexoxy]benzoyl]oxyphenyl]benzoate?

The canonical SMILES for [(2R)-octan-2-yl] 4-[4-[4-[6-[2,4,6,8-tetramethyl-4,6,8-tris[6-[4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]hexyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]hexoxy]benzoyl]oxyphenyl]benzoate is CCCCCC[C@@H](C)OC(=O)c1ccc(-c2ccc(OC(=O)c3ccc(OCCCCCC[Si]4(C)O[Si](C)(CCCCCCOc5ccc(C(=O)Oc6ccc(-c7ccc(C(=O)O[C@H](C)CCCCCC)cc7)cc6)cc5)O[Si](C)(CCCCCCOc5ccc(C(=O)Oc6ccc(-c7ccc(C(=O)O[C@H](C)CCCCCC)cc7)cc6)cc5)O[Si](C)(CCCCCCOc5ccc(C(=O)Oc6ccc(-c7ccc(C(=O)O[C@H](C)CCCCCC)cc7)cc6)cc5)O4)cc3)cc2)cc1.

What is the InChIKey of [(2R)-octan-2-yl] 4-[4-[4-[6-[2,4,6,8-tetramethyl-4,6,8-tris[6-[4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]hexyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]hexoxy]benzoyl]oxyphenyl]benzoate?

The InChIKey is VYUBJNGKBUFTOD-XIEQMIJHSA-N. The full InChI is InChI=1S/C140H176O24Si4/c1-13-17-21-33-45-105(5)153-133(141)117-57-49-109(50-58-117)113-65-89-129(90-66-113)157-137(145)121-73-81-125(82-74-121)149-97-37-25-29-41-101-165(9)161-166(10,102-42-30-26-38-98-150-126-83-75-122(76-84-126)138(146)158-130-91-67-114(68-92-130)110-51-59-118(60-52-110)134(142)154-106(6)46-34-22-18-14-2)163-168(12,104-44-32-28-40-100-152-128-87-79-124(80-88-128)140(148)160-132-95-71-116(72-96-132)112-55-63-120(64-56-112)136(144)156-108(8)48-36-24-20-16-4)164-167(11,162-165)103-43-31-27-39-99-151-127-85-77-123(78-86-127)139(147)159-131-93-69-115(70-94-131)111-53-61-119(62-54-111)135(143)155-107(7)47-35-23-19-15-3/h49-96,105-108H,13-48,97-104H2,1-12H3/t105-,106-,107-,108-,165?,166?,167?,168?/m1/s1.

What are the key properties of [(2R)-octan-2-yl] 4-[4-[4-[6-[2,4,6,8-tetramethyl-4,6,8-tris[6-[4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]hexyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]hexoxy]benzoyl]oxyphenyl]benzoate?

[(2R)-octan-2-yl] 4-[4-[4-[6-[2,4,6,8-tetramethyl-4,6,8-tris[6-[4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]hexyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]hexoxy]benzoyl]oxyphenyl]benzoate has a molecular weight of 2355.27 g/mol, XLogP of 36.52, 72 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-octan-2-yl] 4-[4-[4-[6-[2,4,6,8-tetramethyl-4,6,8-tris[6-[4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]hexyl]-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl]hexoxy]benzoyl]oxyphenyl]benzoate is sourced from PubChem (CID 100982290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).