(3S,5S,6R)-1,1-dimethoxy-6-phenylmethoxyheptane-3,5-diol

C16H26O5 — CID 16745987

IUPAC(3S,5S,6R)-1,1-dimethoxy-6-phenylmethoxyheptane-3,5-diol
SMILESCOC(C[C@@H](O)C[C@H](O)[C@@H](C)OCc1ccccc1)OC
InChIInChI=1S/C16H26O5/c1-12(21-11-13-7-5-4-6-8-13)15(18)9-14(17)10-16(19-2)20-3/h4-8,12,14-18H,9-11H2,1-3H3/t12-,14+,15+/m1/s1
InChIKeyWFBQEQDZCXOJBE-SNPRPXQTSA-N
MW298.38 g/mol
LogP1.71
Rot. Bonds10

About (3S,5S,6R)-1,1-dimethoxy-6-phenylmethoxyheptane-3,5-diol

(3S,5S,6R)-1,1-dimethoxy-6-phenylmethoxyheptane-3,5-diol (PubChem CID 16745987) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (3S,5S,6R)-1,1-dimethoxy-6-phenylmethoxyheptane-3,5-diol.

Molecular Properties

Compound Name(3S,5S,6R)-1,1-dimethoxy-6-phenylmethoxyheptane-3,5-diol
PubChem CID16745987
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(3S,5S,6R)-1,1-dimethoxy-6-phenylmethoxyheptane-3,5-diol
SMILESCOC(C[C@@H](O)C[C@H](O)[C@@H](C)OCc1ccccc1)OC
InChIInChI=1S/C16H26O5/c1-12(21-11-13-7-5-4-6-8-13)15(18)9-14(17)10-16(19-2)20-3/h4-8,12,14-18H,9-11H2,1-3H3/t12-,14+,15+/m1/s1
InChIKeyWFBQEQDZCXOJBE-SNPRPXQTSA-N
XLogP1.71
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 ≤ 51.71
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 (3S,5S,6R)-1,1-dimethoxy-6-phenylmethoxyheptane-3,5-diol?
The IUPAC name of (3S,5S,6R)-1,1-dimethoxy-6-phenylmethoxyheptane-3,5-diol (CID 16745987) is (3S,5S,6R)-1,1-dimethoxy-6-phenylmethoxyheptane-3,5-diol.
What is the SMILES notation for (3S,5S,6R)-1,1-dimethoxy-6-phenylmethoxyheptane-3,5-diol?
The canonical SMILES for (3S,5S,6R)-1,1-dimethoxy-6-phenylmethoxyheptane-3,5-diol is COC(C[C@@H](O)C[C@H](O)[C@@H](C)OCc1ccccc1)OC.
What is the InChIKey of (3S,5S,6R)-1,1-dimethoxy-6-phenylmethoxyheptane-3,5-diol?
The InChIKey is WFBQEQDZCXOJBE-SNPRPXQTSA-N. The full InChI is InChI=1S/C16H26O5/c1-12(21-11-13-7-5-4-6-8-13)15(18)9-14(17)10-16(19-2)20-3/h4-8,12,14-18H,9-11H2,1-3H3/t12-,14+,15+/m1/s1.
What are the key properties of (3S,5S,6R)-1,1-dimethoxy-6-phenylmethoxyheptane-3,5-diol?
(3S,5S,6R)-1,1-dimethoxy-6-phenylmethoxyheptane-3,5-diol has a molecular weight of 298.38 g/mol, XLogP of 1.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6R)-1,1-dimethoxy-6-phenylmethoxyheptane-3,5-diol is sourced from PubChem (CID 16745987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).