methyl (2R,4R,5R)-2-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyloxane-2-carboxylate

C18H30O7 — CID 71250411

IUPACmethyl (2R,4R,5R)-2-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyloxane-2-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](C)C1O[C@](OC(C)=O)(C(=O)OC)C[C@@H](C)[C@H]1C
InChIInChI=1S/C18H30O7/c1-8-15(23-13(5)19)12(4)16-11(3)10(2)9-18(25-16,17(21)22-7)24-14(6)20/h10-12,15-16H,8-9H2,1-7H3/t10-,11-,12-,15-,16?,18+/m1/s1
InChIKeyBVQGTNNAFQQZLV-DLRLRDQDSA-N
MW358.43 g/mol
LogP2.46
Rot. Bonds6

About methyl (2R,4R,5R)-2-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyloxane-2-carboxylate

methyl (2R,4R,5R)-2-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyloxane-2-carboxylate (PubChem CID 71250411) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is methyl (2R,4R,5R)-2-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5R)-2-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyloxane-2-carboxylate
PubChem CID71250411
Molecular FormulaC18H30O7
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Namemethyl (2R,4R,5R)-2-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyloxane-2-carboxylate
SMILESCC[C@@H](OC(C)=O)[C@@H](C)C1O[C@](OC(C)=O)(C(=O)OC)C[C@@H](C)[C@H]1C
InChIInChI=1S/C18H30O7/c1-8-15(23-13(5)19)12(4)16-11(3)10(2)9-18(25-16,17(21)22-7)24-14(6)20/h10-12,15-16H,8-9H2,1-7H3/t10-,11-,12-,15-,16?,18+/m1/s1
InChIKeyBVQGTNNAFQQZLV-DLRLRDQDSA-N
XLogP2.46
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl (2R,4R,5R)-2-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4R,5R)-2-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyloxane-2-carboxylate (CID 71250411) is methyl (2R,4R,5R)-2-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5R)-2-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5R)-2-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyloxane-2-carboxylate is CC[C@@H](OC(C)=O)[C@@H](C)C1O[C@](OC(C)=O)(C(=O)OC)C[C@@H](C)[C@H]1C.
What is the InChIKey of methyl (2R,4R,5R)-2-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyloxane-2-carboxylate?
The InChIKey is BVQGTNNAFQQZLV-DLRLRDQDSA-N. The full InChI is InChI=1S/C18H30O7/c1-8-15(23-13(5)19)12(4)16-11(3)10(2)9-18(25-16,17(21)22-7)24-14(6)20/h10-12,15-16H,8-9H2,1-7H3/t10-,11-,12-,15-,16?,18+/m1/s1.
What are the key properties of methyl (2R,4R,5R)-2-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyloxane-2-carboxylate?
methyl (2R,4R,5R)-2-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyloxane-2-carboxylate has a molecular weight of 358.43 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5R)-2-acetyloxy-6-[(2R,3R)-3-acetyloxypentan-2-yl]-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 71250411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).