[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carbonyl)oxy]oxan-2-yl]methyl 2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carboxylate

C121H92O26 — CID 153284795

About [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carbonyl)oxy]oxan-2-yl]methyl 2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carboxylate

[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carbonyl)oxy]oxan-2-yl]methyl 2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carboxylate (PubChem CID 153284795) has the molecular formula C121H92O26 and a molecular weight of 1962.04 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carbonyl)oxy]oxan-2-yl]methyl 2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carboxylate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carbonyl)oxy]oxan-2-yl]methyl 2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carboxylate
• PubChem CID: 153284795
• Molecular Formula: C121H92O26
• Molecular Weight: 1962.04 g/mol
• Exact Mass: 1960.59
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carbonyl)oxy]oxan-2-yl]methyl 2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carboxylate
• SMILES: C=CCOc1cc(C(=O)OC[C@H]2O[C@@H](OC(=O)c3cc(OCC=C)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)[C@H](OC(=O)c3cc(OCC=C)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)[C@@H](OC(=O)c3cc(OCC=C)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)[C@@H]2OC(=O)c2cc(OCC=C)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)cc2c1OC(c1ccccc1)(c1ccccc1)O2
• InChI: InChI=1S/C121H92O26/c1-6-61-127-92-66-77(71-97-103(92)143-117(138-97,82-41-21-11-22-42-82)83-43-23-12-24-44-83)111(122)132-76-102-108(134-112(123)78-67-93(128-62-7-2)104-98(72-78)139-118(144-104,84-45-25-13-26-46-84)85-47-27-14-28-48-85)109(135-113(124)79-68-94(129-63-8-3)105-99(73-79)140-119(145-105,86-49-29-15-30-50-86)87-51-31-16-32-52-87)110(136-114(125)80-69-95(130-64-9-4)106-100(74-80)141-120(146-106,88-53-33-17-34-54-88)89-55-35-18-36-56-89)116(133-102)137-115(126)81-70-96(131-65-10-5)107-101(75-81)142-121(147-107,90-57-37-19-38-58-90)91-59-39-20-40-60-91/h6-60,66-75,102,108-110,116H,1-5,61-65,76H2/t102-,108-,109+,110-,116+/m1/s1
• InChIKey: WNTSEYOSSOSNAG-KHBLTPNESA-N
• XLogP: 22.29
• TPSA: 279.18 Ų
• H-Bond Acceptors: 26
• Rotatable Bonds: 36
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1962.04
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carbonyl)oxy]oxan-2-yl]methyl 2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carboxylate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carbonyl)oxy]oxan-2-yl]methyl 2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carboxylate (CID 153284795) is [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carbonyl)oxy]oxan-2-yl]methyl 2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carboxylate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carbonyl)oxy]oxan-2-yl]methyl 2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carboxylate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carbonyl)oxy]oxan-2-yl]methyl 2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carboxylate is C=CCOc1cc(C(=O)OC[C@H]2O[C@@H](OC(=O)c3cc(OCC=C)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)[C@H](OC(=O)c3cc(OCC=C)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)[C@@H](OC(=O)c3cc(OCC=C)c4c(c3)OC(c3ccccc3)(c3ccccc3)O4)[C@@H]2OC(=O)c2cc(OCC=C)c3c(c2)OC(c2ccccc2)(c2ccccc2)O3)cc2c1OC(c1ccccc1)(c1ccccc1)O2.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carbonyl)oxy]oxan-2-yl]methyl 2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carboxylate?

The InChIKey is WNTSEYOSSOSNAG-KHBLTPNESA-N. The full InChI is InChI=1S/C121H92O26/c1-6-61-127-92-66-77(71-97-103(92)143-117(138-97,82-41-21-11-22-42-82)83-43-23-12-24-44-83)111(122)132-76-102-108(134-112(123)78-67-93(128-62-7-2)104-98(72-78)139-118(144-104,84-45-25-13-26-46-84)85-47-27-14-28-48-85)109(135-113(124)79-68-94(129-63-8-3)105-99(73-79)140-119(145-105,86-49-29-15-30-50-86)87-51-31-16-32-52-87)110(136-114(125)80-69-95(130-64-9-4)106-100(74-80)141-120(146-106,88-53-33-17-34-54-88)89-55-35-18-36-56-89)116(133-102)137-115(126)81-70-96(131-65-10-5)107-101(75-81)142-121(147-107,90-57-37-19-38-58-90)91-59-39-20-40-60-91/h6-60,66-75,102,108-110,116H,1-5,61-65,76H2/t102-,108-,109+,110-,116+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carbonyl)oxy]oxan-2-yl]methyl 2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carboxylate?

[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carbonyl)oxy]oxan-2-yl]methyl 2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carboxylate has a molecular weight of 1962.04 g/mol, XLogP of 22.29, 36 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carbonyl)oxy]oxan-2-yl]methyl 2,2-diphenyl-7-prop-2-enoxy-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 153284795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).