[6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

C43H42O15 — CID 59701745

IUPAC[6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
SMILESCC1(C)OC2[C@@H](O[C@@H](C(O)CO)[C@@H]2OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)O1
InChIInChI=1S/C43H42O15/c1-43(2)57-36-33(31(29(45)23-44)55-42(36)58-43)56-41-35(54-40(49)28-21-13-6-14-22-28)34(53-39(48)27-19-11-5-12-20-27)32(52-38(47)26-17-9-4-10-18-26)30(51-41)24-50-37(46)25-15-7-3-8-16-25/h3-22,29-36,41-42,44-45H,23-24H2,1-2H3/t29?,30?,31-,32?,33-,34?,35?,36?,41?,42-/m0/s1
InChIKeyQWVYDHIZDLIHCV-JNJOOFEMSA-N
MW798.79 g/mol
LogP3.86
Rot. Bonds13

About [6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate

[6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (PubChem CID 59701745) has the molecular formula C43H42O15 and a molecular weight of 798.79 g/mol. Its IUPAC name is [6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
PubChem CID59701745
Molecular FormulaC43H42O15
Molecular Weight798.79 g/mol
Exact Mass798.25
IUPAC Name[6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
SMILESCC1(C)OC2[C@@H](O[C@@H](C(O)CO)[C@@H]2OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)O1
InChIInChI=1S/C43H42O15/c1-43(2)57-36-33(31(29(45)23-44)55-42(36)58-43)56-41-35(54-40(49)28-21-13-6-14-22-28)34(53-39(48)27-19-11-5-12-20-27)32(52-38(47)26-17-9-4-10-18-26)30(51-41)24-50-37(46)25-15-7-3-8-16-25/h3-22,29-36,41-42,44-45H,23-24H2,1-2H3/t29?,30?,31-,32?,33-,34?,35?,36?,41?,42-/m0/s1
InChIKeyQWVYDHIZDLIHCV-JNJOOFEMSA-N
XLogP3.86
TPSA191.81 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.79
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate with MolForge

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Related Compounds

[6-[2-[(3aS,5S,6S)-2,2-dimethyl-6-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 59701753
[(5R,6R)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 22831834
[(3aS,5R,6R,6aR)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 51441818
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
[(2R,3R,4S,5R,6S)-4,5,6-tribenzoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 87439957
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(3R,4S,6S)-6-[[(3aS,5S,6S)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,5-dibenzoyloxy-4-methyloxan-2-yl]methyl benzoate
CID 59701747
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[4,5-dibenzoyloxy-3-methyl-6-[4,5,6-tribenzoyloxy-2-(benzoyloxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl benzoate
CID 118963626
[(2R,3R,4S,5S,6R)-6-[[(4aR,5R,7S,8R,8aS)-5-(hydroxymethyl)-2,3,7-trimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 101374037

Frequently Asked Questions

What is the IUPAC name of [6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
The IUPAC name of [6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate (CID 59701745) is [6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate.
What is the SMILES notation for [6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
The canonical SMILES for [6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is CC1(C)OC2[C@@H](O[C@@H](C(O)CO)[C@@H]2OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)O1.
What is the InChIKey of [6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
The InChIKey is QWVYDHIZDLIHCV-JNJOOFEMSA-N. The full InChI is InChI=1S/C43H42O15/c1-43(2)57-36-33(31(29(45)23-44)55-42(36)58-43)56-41-35(54-40(49)28-21-13-6-14-22-28)34(53-39(48)27-19-11-5-12-20-27)32(52-38(47)26-17-9-4-10-18-26)30(51-41)24-50-37(46)25-15-7-3-8-16-25/h3-22,29-36,41-42,44-45H,23-24H2,1-2H3/t29?,30?,31-,32?,33-,34?,35?,36?,41?,42-/m0/s1.
What are the key properties of [6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate?
[6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate has a molecular weight of 798.79 g/mol, XLogP of 3.86, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[(3aS,5S,6S)-5-(1,2-dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 59701745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).