[(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate

C18H26O7 — CID 10882752

IUPAC[(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate
SMILESCCCC[C@H]1O[C@H](OC)[C@H](O)[C@H](O)[C@H]1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H26O7/c1-4-5-6-13-16(14(19)15(20)18(23-3)24-13)25-17(21)11-7-9-12(22-2)10-8-11/h7-10,13-16,18-20H,4-6H2,1-3H3/t13-,14+,15-,16+,18+/m1/s1
InChIKeyBRYMNTHXLCCHFM-OCABDXPQSA-N
MW354.40 g/mol
LogP1.50
Rot. Bonds7

About [(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate

[(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate (PubChem CID 10882752) has the molecular formula C18H26O7 and a molecular weight of 354.40 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate
PubChem CID10882752
Molecular FormulaC18H26O7
Molecular Weight354.40 g/mol
Exact Mass354.17
IUPAC Name[(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate
SMILESCCCC[C@H]1O[C@H](OC)[C@H](O)[C@H](O)[C@H]1OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C18H26O7/c1-4-5-6-13-16(14(19)15(20)18(23-3)24-13)25-17(21)11-7-9-12(22-2)10-8-11/h7-10,13-16,18-20H,4-6H2,1-3H3/t13-,14+,15-,16+,18+/m1/s1
InChIKeyBRYMNTHXLCCHFM-OCABDXPQSA-N
XLogP1.50
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate (CID 10882752) is [(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate is CCCC[C@H]1O[C@H](OC)[C@H](O)[C@H](O)[C@H]1OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate?
The InChIKey is BRYMNTHXLCCHFM-OCABDXPQSA-N. The full InChI is InChI=1S/C18H26O7/c1-4-5-6-13-16(14(19)15(20)18(23-3)24-13)25-17(21)11-7-9-12(22-2)10-8-11/h7-10,13-16,18-20H,4-6H2,1-3H3/t13-,14+,15-,16+,18+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate?
[(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate has a molecular weight of 354.40 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-2-butyl-4,5-dihydroxy-6-methoxyoxan-3-yl] 4-methoxybenzoate is sourced from PubChem (CID 10882752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).