[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

C31H52O11 — CID 10941025

IUPAC[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C31H52O11/c1-27(2,3)22(32)37-16-17-18(39-23(33)28(4,5)6)19(40-24(34)29(7,8)9)20(41-25(35)30(10,11)12)21(38-17)42-26(36)31(13,14)15/h17-21H,16H2,1-15H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyPLXCBOJERHYNCS-ADAARDCZSA-N
MW600.75 g/mol
LogP4.76
Rot. Bonds6

About [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 10941025) has the molecular formula C31H52O11 and a molecular weight of 600.75 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID10941025
Molecular FormulaC31H52O11
Molecular Weight600.75 g/mol
Exact Mass600.35
IUPAC Name[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C31H52O11/c1-27(2,3)22(32)37-16-17-18(39-23(33)28(4,5)6)19(40-24(34)29(7,8)9)20(41-25(35)30(10,11)12)21(38-17)42-26(36)31(13,14)15/h17-21H,16H2,1-15H3/t17-,18-,19+,20-,21+/m1/s1
InChIKeyPLXCBOJERHYNCS-ADAARDCZSA-N
XLogP4.76
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.75
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate (CID 10941025) is [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is PLXCBOJERHYNCS-ADAARDCZSA-N. The full InChI is InChI=1S/C31H52O11/c1-27(2,3)22(32)37-16-17-18(39-23(33)28(4,5)6)19(40-24(34)29(7,8)9)20(41-25(35)30(10,11)12)21(38-17)42-26(36)31(13,14)15/h17-21H,16H2,1-15H3/t17-,18-,19+,20-,21+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 600.75 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 10941025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).