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

C31H52O11 — CID 21119020

IUPAC[(2R,3R,4S,5R)-3,4,5,6-tetrakis(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC[C@H]1OC(OC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C31H52O11/c1-17(2)11-23(32)37-16-22-28(39-24(33)12-18(3)4)29(40-25(34)13-19(5)6)30(41-26(35)14-20(7)8)31(38-22)42-27(36)15-21(9)10/h17-22,28-31H,11-16H2,1-10H3/t22-,28-,29+,30-,31?/m1/s1
InChIKeyQDHUFMQUDACIBI-GQQDICNZSA-N
MW600.75 g/mol
LogP4.76
Rot. Bonds16

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

[(2R,3R,4S,5R)-3,4,5,6-tetrakis(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate (PubChem CID 21119020) has the molecular formula C31H52O11 and a molecular weight of 600.75 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5,6-tetrakis(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5,6-tetrakis(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate
PubChem CID21119020
Molecular FormulaC31H52O11
Molecular Weight600.75 g/mol
Exact Mass600.35
IUPAC Name[(2R,3R,4S,5R)-3,4,5,6-tetrakis(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OC[C@H]1OC(OC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C
InChIInChI=1S/C31H52O11/c1-17(2)11-23(32)37-16-22-28(39-24(33)12-18(3)4)29(40-25(34)13-19(5)6)30(41-26(35)14-20(7)8)31(38-22)42-27(36)15-21(9)10/h17-22,28-31H,11-16H2,1-10H3/t22-,28-,29+,30-,31?/m1/s1
InChIKeyQDHUFMQUDACIBI-GQQDICNZSA-N
XLogP4.76
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
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)-3,4,5,6-tetrakis(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5,6-tetrakis(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate (CID 21119020) is [(2R,3R,4S,5R)-3,4,5,6-tetrakis(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5,6-tetrakis(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5,6-tetrakis(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate is CC(C)CC(=O)OC[C@H]1OC(OC(=O)CC(C)C)[C@H](OC(=O)CC(C)C)[C@@H](OC(=O)CC(C)C)[C@@H]1OC(=O)CC(C)C.
What is the InChIKey of [(2R,3R,4S,5R)-3,4,5,6-tetrakis(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate?
The InChIKey is QDHUFMQUDACIBI-GQQDICNZSA-N. The full InChI is InChI=1S/C31H52O11/c1-17(2)11-23(32)37-16-22-28(39-24(33)12-18(3)4)29(40-25(34)13-19(5)6)30(41-26(35)14-20(7)8)31(38-22)42-27(36)15-21(9)10/h17-22,28-31H,11-16H2,1-10H3/t22-,28-,29+,30-,31?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5,6-tetrakis(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate?
[(2R,3R,4S,5R)-3,4,5,6-tetrakis(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate has a molecular weight of 600.75 g/mol, XLogP of 4.76, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5,6-tetrakis(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate is sourced from PubChem (CID 21119020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).