[(2R,3S,5R,6R)-3,5-diacetyloxy-6-methyl-6-[[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxan-2-yl]methyl acetate

C28H42O15 — CID 126708447

IUPAC[(2R,3S,5R,6R)-3,5-diacetyloxy-6-methyl-6-[[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@](C)(OC[C@H]2OC(C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C28H42O15/c1-13(2)24-26(40-18(7)33)27(41-19(8)34)25(39-17(6)32)22(42-24)12-36-28(9)23(38-16(5)31)10-20(37-15(4)30)21(43-28)11-35-14(3)29/h13,20-27H,10-12H2,1-9H3/t20-,21+,22+,23+,24?,25+,26-,27-,28+/m0/s1
InChIKeyLMCZJNMUIRQUST-PVTCXBKASA-N
MW618.63 g/mol
LogP1.15
Rot. Bonds11

About [(2R,3S,5R,6R)-3,5-diacetyloxy-6-methyl-6-[[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxan-2-yl]methyl acetate

[(2R,3S,5R,6R)-3,5-diacetyloxy-6-methyl-6-[[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxan-2-yl]methyl acetate (PubChem CID 126708447) has the molecular formula C28H42O15 and a molecular weight of 618.63 g/mol. Its IUPAC name is [(2R,3S,5R,6R)-3,5-diacetyloxy-6-methyl-6-[[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R,6R)-3,5-diacetyloxy-6-methyl-6-[[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxan-2-yl]methyl acetate
PubChem CID126708447
Molecular FormulaC28H42O15
Molecular Weight618.63 g/mol
Exact Mass618.25
IUPAC Name[(2R,3S,5R,6R)-3,5-diacetyloxy-6-methyl-6-[[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@](C)(OC[C@H]2OC(C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)C[C@@H]1OC(C)=O
InChIInChI=1S/C28H42O15/c1-13(2)24-26(40-18(7)33)27(41-19(8)34)25(39-17(6)32)22(42-24)12-36-28(9)23(38-16(5)31)10-20(37-15(4)30)21(43-28)11-35-14(3)29/h13,20-27H,10-12H2,1-9H3/t20-,21+,22+,23+,24?,25+,26-,27-,28+/m0/s1
InChIKeyLMCZJNMUIRQUST-PVTCXBKASA-N
XLogP1.15
TPSA185.49 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.63
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R,6R)-3,5-diacetyloxy-6-methyl-6-[[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxan-2-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6R)-3,5-diacetyloxy-6-methyl-6-[[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R,6R)-3,5-diacetyloxy-6-methyl-6-[[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxan-2-yl]methyl acetate (CID 126708447) is [(2R,3S,5R,6R)-3,5-diacetyloxy-6-methyl-6-[[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R,6R)-3,5-diacetyloxy-6-methyl-6-[[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R,6R)-3,5-diacetyloxy-6-methyl-6-[[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@](C)(OC[C@H]2OC(C(C)C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@H](OC(C)=O)C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,5R,6R)-3,5-diacetyloxy-6-methyl-6-[[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxan-2-yl]methyl acetate?
The InChIKey is LMCZJNMUIRQUST-PVTCXBKASA-N. The full InChI is InChI=1S/C28H42O15/c1-13(2)24-26(40-18(7)33)27(41-19(8)34)25(39-17(6)32)22(42-24)12-36-28(9)23(38-16(5)31)10-20(37-15(4)30)21(43-28)11-35-14(3)29/h13,20-27H,10-12H2,1-9H3/t20-,21+,22+,23+,24?,25+,26-,27-,28+/m0/s1.
What are the key properties of [(2R,3S,5R,6R)-3,5-diacetyloxy-6-methyl-6-[[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxan-2-yl]methyl acetate?
[(2R,3S,5R,6R)-3,5-diacetyloxy-6-methyl-6-[[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxan-2-yl]methyl acetate has a molecular weight of 618.63 g/mol, XLogP of 1.15, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R,6R)-3,5-diacetyloxy-6-methyl-6-[[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 126708447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).