[4-[(4-tert-butyl-3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl)oxy]-2-[3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate

C28H48O12 — CID 139517553

IUPAC[4-[(4-tert-butyl-3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl)oxy]-2-[3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate
SMILESCC(=O)OC1C(OC2C(O)C(C)OC(OC(C)(C)C)C2O)OC(C)C(O)C1OC1=CC(C(C)(C)C)C(O)C(C)O1
InChIInChI=1S/C28H48O12/c1-12-18(30)16(27(5,6)7)11-17(34-12)38-23-20(32)14(3)36-26(24(23)37-15(4)29)39-22-19(31)13(2)35-25(21(22)33)40-28(8,9)10/h11-14,16,18-26,30-33H,1-10H3
InChIKeyXWQHXLBBOKCMBQ-UHFFFAOYSA-N
MW576.68 g/mol
LogP1.36
Rot. Bonds6

About [4-[(4-tert-butyl-3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl)oxy]-2-[3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate

[4-[(4-tert-butyl-3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl)oxy]-2-[3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate (PubChem CID 139517553) has the molecular formula C28H48O12 and a molecular weight of 576.68 g/mol. Its IUPAC name is [4-[(4-tert-butyl-3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl)oxy]-2-[3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[4-[(4-tert-butyl-3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl)oxy]-2-[3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate
PubChem CID139517553
Molecular FormulaC28H48O12
Molecular Weight576.68 g/mol
Exact Mass576.31
IUPAC Name[4-[(4-tert-butyl-3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl)oxy]-2-[3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate
SMILESCC(=O)OC1C(OC2C(O)C(C)OC(OC(C)(C)C)C2O)OC(C)C(O)C1OC1=CC(C(C)(C)C)C(O)C(C)O1
InChIInChI=1S/C28H48O12/c1-12-18(30)16(27(5,6)7)11-17(34-12)38-23-20(32)14(3)36-26(24(23)37-15(4)29)39-22-19(31)13(2)35-25(21(22)33)40-28(8,9)10/h11-14,16,18-26,30-33H,1-10H3
InChIKeyXWQHXLBBOKCMBQ-UHFFFAOYSA-N
XLogP1.36
TPSA162.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [4-[(4-tert-butyl-3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl)oxy]-2-[3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-tert-butyl-3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl)oxy]-2-[3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate?
The IUPAC name of [4-[(4-tert-butyl-3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl)oxy]-2-[3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate (CID 139517553) is [4-[(4-tert-butyl-3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl)oxy]-2-[3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate.
What is the SMILES notation for [4-[(4-tert-butyl-3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl)oxy]-2-[3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate?
The canonical SMILES for [4-[(4-tert-butyl-3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl)oxy]-2-[3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate is CC(=O)OC1C(OC2C(O)C(C)OC(OC(C)(C)C)C2O)OC(C)C(O)C1OC1=CC(C(C)(C)C)C(O)C(C)O1.
What is the InChIKey of [4-[(4-tert-butyl-3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl)oxy]-2-[3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate?
The InChIKey is XWQHXLBBOKCMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O12/c1-12-18(30)16(27(5,6)7)11-17(34-12)38-23-20(32)14(3)36-26(24(23)37-15(4)29)39-22-19(31)13(2)35-25(21(22)33)40-28(8,9)10/h11-14,16,18-26,30-33H,1-10H3.
What are the key properties of [4-[(4-tert-butyl-3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl)oxy]-2-[3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate?
[4-[(4-tert-butyl-3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl)oxy]-2-[3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate has a molecular weight of 576.68 g/mol, XLogP of 1.36, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-tert-butyl-3-hydroxy-2-methyl-3,4-dihydro-2H-pyran-6-yl)oxy]-2-[3,5-dihydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxy]oxan-4-yl]oxy-5-hydroxy-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 139517553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).