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

C18H30O7 — CID 90276092

IUPACmethyl (2R,4S,5R,6R)-2-acetyloxy-6-[(2R,3S)-4-acetyloxy-3-methylbutan-2-yl]-4,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)C[C@H](C)[C@@H](C)[C@H]([C@H](C)[C@H](C)COC(C)=O)O1
InChIInChI=1S/C18H30O7/c1-10-8-18(17(21)22-7,24-15(6)20)25-16(12(10)3)13(4)11(2)9-23-14(5)19/h10-13,16H,8-9H2,1-7H3/t10-,11+,12+,13+,16+,18-/m0/s1
InChIKeyNJJXRTAYWXCYLZ-FZGSHCCWSA-N
MW358.43 g/mol
LogP2.32
Rot. Bonds6

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

methyl (2R,4S,5R,6R)-2-acetyloxy-6-[(2R,3S)-4-acetyloxy-3-methylbutan-2-yl]-4,5-dimethyloxane-2-carboxylate (PubChem CID 90276092) has the molecular formula C18H30O7 and a molecular weight of 358.43 g/mol. Its IUPAC name is methyl (2R,4S,5R,6R)-2-acetyloxy-6-[(2R,3S)-4-acetyloxy-3-methylbutan-2-yl]-4,5-dimethyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R,6R)-2-acetyloxy-6-[(2R,3S)-4-acetyloxy-3-methylbutan-2-yl]-4,5-dimethyloxane-2-carboxylate
PubChem CID90276092
Molecular FormulaC18H30O7
Molecular Weight358.43 g/mol
Exact Mass358.20
IUPAC Namemethyl (2R,4S,5R,6R)-2-acetyloxy-6-[(2R,3S)-4-acetyloxy-3-methylbutan-2-yl]-4,5-dimethyloxane-2-carboxylate
SMILESCOC(=O)[C@]1(OC(C)=O)C[C@H](C)[C@@H](C)[C@H]([C@H](C)[C@H](C)COC(C)=O)O1
InChIInChI=1S/C18H30O7/c1-10-8-18(17(21)22-7,24-15(6)20)25-16(12(10)3)13(4)11(2)9-23-14(5)19/h10-13,16H,8-9H2,1-7H3/t10-,11+,12+,13+,16+,18-/m0/s1
InChIKeyNJJXRTAYWXCYLZ-FZGSHCCWSA-N
XLogP2.32
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 ≤ 52.32
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,4S,5R,6R)-2-acetyloxy-6-[(2R,3S)-4-acetyloxy-3-methylbutan-2-yl]-4,5-dimethyloxane-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R,6R)-2-acetyloxy-6-[(2R,3S)-4-acetyloxy-3-methylbutan-2-yl]-4,5-dimethyloxane-2-carboxylate (CID 90276092) is methyl (2R,4S,5R,6R)-2-acetyloxy-6-[(2R,3S)-4-acetyloxy-3-methylbutan-2-yl]-4,5-dimethyloxane-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R,6R)-2-acetyloxy-6-[(2R,3S)-4-acetyloxy-3-methylbutan-2-yl]-4,5-dimethyloxane-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R,6R)-2-acetyloxy-6-[(2R,3S)-4-acetyloxy-3-methylbutan-2-yl]-4,5-dimethyloxane-2-carboxylate is COC(=O)[C@]1(OC(C)=O)C[C@H](C)[C@@H](C)[C@H]([C@H](C)[C@H](C)COC(C)=O)O1.
What is the InChIKey of methyl (2R,4S,5R,6R)-2-acetyloxy-6-[(2R,3S)-4-acetyloxy-3-methylbutan-2-yl]-4,5-dimethyloxane-2-carboxylate?
The InChIKey is NJJXRTAYWXCYLZ-FZGSHCCWSA-N. The full InChI is InChI=1S/C18H30O7/c1-10-8-18(17(21)22-7,24-15(6)20)25-16(12(10)3)13(4)11(2)9-23-14(5)19/h10-13,16H,8-9H2,1-7H3/t10-,11+,12+,13+,16+,18-/m0/s1.
What are the key properties of methyl (2R,4S,5R,6R)-2-acetyloxy-6-[(2R,3S)-4-acetyloxy-3-methylbutan-2-yl]-4,5-dimethyloxane-2-carboxylate?
methyl (2R,4S,5R,6R)-2-acetyloxy-6-[(2R,3S)-4-acetyloxy-3-methylbutan-2-yl]-4,5-dimethyloxane-2-carboxylate has a molecular weight of 358.43 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R,6R)-2-acetyloxy-6-[(2R,3S)-4-acetyloxy-3-methylbutan-2-yl]-4,5-dimethyloxane-2-carboxylate is sourced from PubChem (CID 90276092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).