[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butylbenzoate

C42H62O13 — CID 155556238

IUPAC[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)OC[C@H]2O[C@H](O[C@H]3O[C@H](COC(=O)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(C(C)(C)C)c1
InChIInChI=1S/C42H62O13/c1-39(2,3)23-13-21(14-24(17-23)40(4,5)6)35(49)51-19-27-29(43)31(45)33(47)37(53-27)55-38-34(48)32(46)30(44)28(54-38)20-52-36(50)22-15-25(41(7,8)9)18-26(16-22)42(10,11)12/h13-18,27-34,37-38,43-48H,19-20H2,1-12H3/t27-,28-,29-,30-,31+,32+,33-,34-,37-,38-/m1/s1
InChIKeyPPFUWESVSIMNTR-OHHMLJAXSA-N
MW774.95 g/mol
LogP3.52
Rot. Bonds8

About [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butylbenzoate

[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butylbenzoate (PubChem CID 155556238) has the molecular formula C42H62O13 and a molecular weight of 774.95 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butylbenzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butylbenzoate
PubChem CID155556238
Molecular FormulaC42H62O13
Molecular Weight774.95 g/mol
Exact Mass774.42
IUPAC Name[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butylbenzoate
SMILESCC(C)(C)c1cc(C(=O)OC[C@H]2O[C@H](O[C@H]3O[C@H](COC(=O)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(C(C)(C)C)c1
InChIInChI=1S/C42H62O13/c1-39(2,3)23-13-21(14-24(17-23)40(4,5)6)35(49)51-19-27-29(43)31(45)33(47)37(53-27)55-38-34(48)32(46)30(44)28(54-38)20-52-36(50)22-15-25(41(7,8)9)18-26(16-22)42(10,11)12/h13-18,27-34,37-38,43-48H,19-20H2,1-12H3/t27-,28-,29-,30-,31+,32+,33-,34-,37-,38-/m1/s1
InChIKeyPPFUWESVSIMNTR-OHHMLJAXSA-N
XLogP3.52
TPSA201.67 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.95
LogP ≤ 53.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butylbenzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butylbenzoate (CID 155556238) is [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butylbenzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butylbenzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butylbenzoate is CC(C)(C)c1cc(C(=O)OC[C@H]2O[C@H](O[C@H]3O[C@H](COC(=O)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)cc(C(C)(C)C)c1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butylbenzoate?
The InChIKey is PPFUWESVSIMNTR-OHHMLJAXSA-N. The full InChI is InChI=1S/C42H62O13/c1-39(2,3)23-13-21(14-24(17-23)40(4,5)6)35(49)51-19-27-29(43)31(45)33(47)37(53-27)55-38-34(48)32(46)30(44)28(54-38)20-52-36(50)22-15-25(41(7,8)9)18-26(16-22)42(10,11)12/h13-18,27-34,37-38,43-48H,19-20H2,1-12H3/t27-,28-,29-,30-,31+,32+,33-,34-,37-,38-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butylbenzoate?
[(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butylbenzoate has a molecular weight of 774.95 g/mol, XLogP of 3.52, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-6-[(2R,3R,4S,5S,6R)-6-[(3,5-ditert-butylbenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-ditert-butylbenzoate is sourced from PubChem (CID 155556238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).