[4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate

C115H96O32S — CID 134997785

IUPAC[4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate
SMILESCc1ccc(SC2OC(COC3OC(COC4OC(COC5OC(CO)C(OC(=O)c6ccccc6)C(OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)C(OC(=O)c5ccccc5)C(OC(=O)c5ccccc5)C4OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C115H96O32S/c1-70-62-64-83(65-63-70)148-115-99(147-111(128)82-60-36-13-37-61-82)95(143-107(124)78-52-28-9-29-53-78)91(139-103(120)74-44-20-5-21-45-74)87(135-115)69-131-114-98(146-110(127)81-58-34-12-35-59-81)94(142-106(123)77-50-26-8-27-51-77)90(138-102(119)73-42-18-4-19-43-73)86(134-114)68-130-113-97(145-109(126)80-56-32-11-33-57-80)93(141-105(122)76-48-24-7-25-49-76)89(137-101(118)72-40-16-3-17-41-72)85(133-113)67-129-112-96(144-108(125)79-54-30-10-31-55-79)92(140-104(121)75-46-22-6-23-47-75)88(84(66-116)132-112)136-100(117)71-38-14-2-15-39-71/h2-65,84-99,112-116H,66-69H2,1H3
InChIKeyFSSFRZJVXHGFDT-UHFFFAOYSA-N
MW2022.07 g/mol
LogP15.74
Rot. Bonds36

About [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate

[4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate (PubChem CID 134997785) has the molecular formula C115H96O32S and a molecular weight of 2022.07 g/mol. Its IUPAC name is [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate
PubChem CID134997785
Molecular FormulaC115H96O32S
Molecular Weight2022.07 g/mol
Exact Mass2020.56
IUPAC Name[4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate
SMILESCc1ccc(SC2OC(COC3OC(COC4OC(COC5OC(CO)C(OC(=O)c6ccccc6)C(OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)C(OC(=O)c5ccccc5)C(OC(=O)c5ccccc5)C4OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C115H96O32S/c1-70-62-64-83(65-63-70)148-115-99(147-111(128)82-60-36-13-37-61-82)95(143-107(124)78-52-28-9-29-53-78)91(139-103(120)74-44-20-5-21-45-74)87(135-115)69-131-114-98(146-110(127)81-58-34-12-35-59-81)94(142-106(123)77-50-26-8-27-51-77)90(138-102(119)73-42-18-4-19-43-73)86(134-114)68-130-113-97(145-109(126)80-56-32-11-33-57-80)93(141-105(122)76-48-24-7-25-49-76)89(137-101(118)72-40-16-3-17-41-72)85(133-113)67-129-112-96(144-108(125)79-54-30-10-31-55-79)92(140-104(121)75-46-22-6-23-47-75)88(84(66-116)132-112)136-100(117)71-38-14-2-15-39-71/h2-65,84-99,112-116H,66-69H2,1H3
InChIKeyFSSFRZJVXHGFDT-UHFFFAOYSA-N
XLogP15.74
TPSA400.44 Ų
H-Bond Donors1
H-Bond Acceptors33
Rotatable Bonds36
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002022.07
LogP ≤ 515.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate?
The IUPAC name of [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate (CID 134997785) is [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate.
What is the SMILES notation for [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate?
The canonical SMILES for [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate is Cc1ccc(SC2OC(COC3OC(COC4OC(COC5OC(CO)C(OC(=O)c6ccccc6)C(OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)C(OC(=O)c5ccccc5)C(OC(=O)c5ccccc5)C4OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C(OC(=O)c4ccccc4)C3OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate?
The InChIKey is FSSFRZJVXHGFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H96O32S/c1-70-62-64-83(65-63-70)148-115-99(147-111(128)82-60-36-13-37-61-82)95(143-107(124)78-52-28-9-29-53-78)91(139-103(120)74-44-20-5-21-45-74)87(135-115)69-131-114-98(146-110(127)81-58-34-12-35-59-81)94(142-106(123)77-50-26-8-27-51-77)90(138-102(119)73-42-18-4-19-43-73)86(134-114)68-130-113-97(145-109(126)80-56-32-11-33-57-80)93(141-105(122)76-48-24-7-25-49-76)89(137-101(118)72-40-16-3-17-41-72)85(133-113)67-129-112-96(144-108(125)79-54-30-10-31-55-79)92(140-104(121)75-46-22-6-23-47-75)88(84(66-116)132-112)136-100(117)71-38-14-2-15-39-71/h2-65,84-99,112-116H,66-69H2,1H3.
What are the key properties of [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate?
[4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate has a molecular weight of 2022.07 g/mol, XLogP of 15.74, 36 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dibenzoyloxy-2-(hydroxymethyl)-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-[[3,4,5-tribenzoyloxy-6-(4-methylphenyl)sulfanyloxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate is sourced from PubChem (CID 134997785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).