(2S,3S,4S)-6,6-dimethoxy-3-methyl-1-phenylmethoxyhexane-2,4-diol

C16H26O5 — CID 16745971

IUPAC(2S,3S,4S)-6,6-dimethoxy-3-methyl-1-phenylmethoxyhexane-2,4-diol
SMILESCOC(C[C@H](O)[C@H](C)[C@H](O)COCc1ccccc1)OC
InChIInChI=1S/C16H26O5/c1-12(14(17)9-16(19-2)20-3)15(18)11-21-10-13-7-5-4-6-8-13/h4-8,12,14-18H,9-11H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyOQWMEUSTXXVVIU-AEGPPILISA-N
MW298.38 g/mol
LogP1.57
Rot. Bonds10

About (2S,3S,4S)-6,6-dimethoxy-3-methyl-1-phenylmethoxyhexane-2,4-diol

(2S,3S,4S)-6,6-dimethoxy-3-methyl-1-phenylmethoxyhexane-2,4-diol (PubChem CID 16745971) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (2S,3S,4S)-6,6-dimethoxy-3-methyl-1-phenylmethoxyhexane-2,4-diol.

Molecular Properties

Compound Name(2S,3S,4S)-6,6-dimethoxy-3-methyl-1-phenylmethoxyhexane-2,4-diol
PubChem CID16745971
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(2S,3S,4S)-6,6-dimethoxy-3-methyl-1-phenylmethoxyhexane-2,4-diol
SMILESCOC(C[C@H](O)[C@H](C)[C@H](O)COCc1ccccc1)OC
InChIInChI=1S/C16H26O5/c1-12(14(17)9-16(19-2)20-3)15(18)11-21-10-13-7-5-4-6-8-13/h4-8,12,14-18H,9-11H2,1-3H3/t12-,14-,15+/m0/s1
InChIKeyOQWMEUSTXXVVIU-AEGPPILISA-N
XLogP1.57
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-6,6-dimethoxy-3-methyl-1-phenylmethoxyhexane-2,4-diol?
The IUPAC name of (2S,3S,4S)-6,6-dimethoxy-3-methyl-1-phenylmethoxyhexane-2,4-diol (CID 16745971) is (2S,3S,4S)-6,6-dimethoxy-3-methyl-1-phenylmethoxyhexane-2,4-diol.
What is the SMILES notation for (2S,3S,4S)-6,6-dimethoxy-3-methyl-1-phenylmethoxyhexane-2,4-diol?
The canonical SMILES for (2S,3S,4S)-6,6-dimethoxy-3-methyl-1-phenylmethoxyhexane-2,4-diol is COC(C[C@H](O)[C@H](C)[C@H](O)COCc1ccccc1)OC.
What is the InChIKey of (2S,3S,4S)-6,6-dimethoxy-3-methyl-1-phenylmethoxyhexane-2,4-diol?
The InChIKey is OQWMEUSTXXVVIU-AEGPPILISA-N. The full InChI is InChI=1S/C16H26O5/c1-12(14(17)9-16(19-2)20-3)15(18)11-21-10-13-7-5-4-6-8-13/h4-8,12,14-18H,9-11H2,1-3H3/t12-,14-,15+/m0/s1.
What are the key properties of (2S,3S,4S)-6,6-dimethoxy-3-methyl-1-phenylmethoxyhexane-2,4-diol?
(2S,3S,4S)-6,6-dimethoxy-3-methyl-1-phenylmethoxyhexane-2,4-diol has a molecular weight of 298.38 g/mol, XLogP of 1.57, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-6,6-dimethoxy-3-methyl-1-phenylmethoxyhexane-2,4-diol is sourced from PubChem (CID 16745971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).