(2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,5-dimethyloxan-3-yl]methoxymethyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate

C16H25O7- — CID 90866160

IUPAC(2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,5-dimethyloxan-3-yl]methoxymethyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC1[C@H](O)C=C(C(=O)[O-])O[C@H]1COC[C@@H]1C(C)OCC(C)[C@@H]1O
InChIInChI=1S/C16H26O7/c1-8-5-22-10(3)11(15(8)18)6-21-7-14-9(2)12(17)4-13(23-14)16(19)20/h4,8-12,14-15,17-18H,5-7H2,1-3H3,(H,19,20)/p-1/t8?,9?,10?,11-,12-,14+,15+/m1/s1
InChIKeyAIZWQWNWKIFHGS-MYWFYKHMSA-M
MW329.37 g/mol
LogP-0.94
Rot. Bonds5

About (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,5-dimethyloxan-3-yl]methoxymethyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate

(2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,5-dimethyloxan-3-yl]methoxymethyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 90866160) has the molecular formula C16H25O7- and a molecular weight of 329.37 g/mol. Its IUPAC name is (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,5-dimethyloxan-3-yl]methoxymethyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Name(2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,5-dimethyloxan-3-yl]methoxymethyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID90866160
Molecular FormulaC16H25O7-
Molecular Weight329.37 g/mol
Exact Mass329.16
IUPAC Name(2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,5-dimethyloxan-3-yl]methoxymethyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC1[C@H](O)C=C(C(=O)[O-])O[C@H]1COC[C@@H]1C(C)OCC(C)[C@@H]1O
InChIInChI=1S/C16H26O7/c1-8-5-22-10(3)11(15(8)18)6-21-7-14-9(2)12(17)4-13(23-14)16(19)20/h4,8-12,14-15,17-18H,5-7H2,1-3H3,(H,19,20)/p-1/t8?,9?,10?,11-,12-,14+,15+/m1/s1
InChIKeyAIZWQWNWKIFHGS-MYWFYKHMSA-M
XLogP-0.94
TPSA108.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 5-0.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,5-dimethyloxan-3-yl]methoxymethyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,5-dimethyloxan-3-yl]methoxymethyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,5-dimethyloxan-3-yl]methoxymethyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate (CID 90866160) is (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,5-dimethyloxan-3-yl]methoxymethyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,5-dimethyloxan-3-yl]methoxymethyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,5-dimethyloxan-3-yl]methoxymethyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate is CC1[C@H](O)C=C(C(=O)[O-])O[C@H]1COC[C@@H]1C(C)OCC(C)[C@@H]1O.
What is the InChIKey of (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,5-dimethyloxan-3-yl]methoxymethyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is AIZWQWNWKIFHGS-MYWFYKHMSA-M. The full InChI is InChI=1S/C16H26O7/c1-8-5-22-10(3)11(15(8)18)6-21-7-14-9(2)12(17)4-13(23-14)16(19)20/h4,8-12,14-15,17-18H,5-7H2,1-3H3,(H,19,20)/p-1/t8?,9?,10?,11-,12-,14+,15+/m1/s1.
What are the key properties of (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,5-dimethyloxan-3-yl]methoxymethyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate?
(2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,5-dimethyloxan-3-yl]methoxymethyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 329.37 g/mol, XLogP of -0.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-hydroxy-2-[[(3S,4S)-4-hydroxy-2,5-dimethyloxan-3-yl]methoxymethyl]-3-methyl-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 90866160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).