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

C15H24O5 — CID 16746012

IUPAC(2S,4S)-6,6-dimethoxy-1-phenylmethoxyhexane-2,4-diol
SMILESCOC(C[C@@H](O)C[C@H](O)COCc1ccccc1)OC
InChIInChI=1S/C15H24O5/c1-18-15(19-2)9-13(16)8-14(17)11-20-10-12-6-4-3-5-7-12/h3-7,13-17H,8-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyJKQSWJHBQZFSJX-KBPBESRZSA-N
MW284.35 g/mol
LogP1.32
Rot. Bonds10

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

(2S,4S)-6,6-dimethoxy-1-phenylmethoxyhexane-2,4-diol (PubChem CID 16746012) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is (2S,4S)-6,6-dimethoxy-1-phenylmethoxyhexane-2,4-diol.

Molecular Properties

Compound Name(2S,4S)-6,6-dimethoxy-1-phenylmethoxyhexane-2,4-diol
PubChem CID16746012
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name(2S,4S)-6,6-dimethoxy-1-phenylmethoxyhexane-2,4-diol
SMILESCOC(C[C@@H](O)C[C@H](O)COCc1ccccc1)OC
InChIInChI=1S/C15H24O5/c1-18-15(19-2)9-13(16)8-14(17)11-20-10-12-6-4-3-5-7-12/h3-7,13-17H,8-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyJKQSWJHBQZFSJX-KBPBESRZSA-N
XLogP1.32
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 51.32
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,4S)-6,6-dimethoxy-1-phenylmethoxyhexane-2,4-diol?
The IUPAC name of (2S,4S)-6,6-dimethoxy-1-phenylmethoxyhexane-2,4-diol (CID 16746012) is (2S,4S)-6,6-dimethoxy-1-phenylmethoxyhexane-2,4-diol.
What is the SMILES notation for (2S,4S)-6,6-dimethoxy-1-phenylmethoxyhexane-2,4-diol?
The canonical SMILES for (2S,4S)-6,6-dimethoxy-1-phenylmethoxyhexane-2,4-diol is COC(C[C@@H](O)C[C@H](O)COCc1ccccc1)OC.
What is the InChIKey of (2S,4S)-6,6-dimethoxy-1-phenylmethoxyhexane-2,4-diol?
The InChIKey is JKQSWJHBQZFSJX-KBPBESRZSA-N. The full InChI is InChI=1S/C15H24O5/c1-18-15(19-2)9-13(16)8-14(17)11-20-10-12-6-4-3-5-7-12/h3-7,13-17H,8-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-6,6-dimethoxy-1-phenylmethoxyhexane-2,4-diol?
(2S,4S)-6,6-dimethoxy-1-phenylmethoxyhexane-2,4-diol has a molecular weight of 284.35 g/mol, XLogP of 1.32, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-6,6-dimethoxy-1-phenylmethoxyhexane-2,4-diol is sourced from PubChem (CID 16746012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).