(3R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-yne-1,3-diol

C15H20O4 — CID 11254081

IUPAC(3R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-yne-1,3-diol
SMILESC#C[C@@H](C[C@H](O)CCO)OCc1ccc(OC)cc1
InChIInChI=1S/C15H20O4/c1-3-14(10-13(17)8-9-16)19-11-12-4-6-15(18-2)7-5-12/h1,4-7,13-14,16-17H,8-11H2,2H3/t13-,14+/m1/s1
InChIKeyQAPWQMFYCFEHQD-KGLIPLIRSA-N
MW264.32 g/mol
LogP1.35
Rot. Bonds8

About (3R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-yne-1,3-diol

(3R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-yne-1,3-diol (PubChem CID 11254081) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (3R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-yne-1,3-diol.

Molecular Properties

Compound Name(3R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-yne-1,3-diol
PubChem CID11254081
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(3R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-yne-1,3-diol
SMILESC#C[C@@H](C[C@H](O)CCO)OCc1ccc(OC)cc1
InChIInChI=1S/C15H20O4/c1-3-14(10-13(17)8-9-16)19-11-12-4-6-15(18-2)7-5-12/h1,4-7,13-14,16-17H,8-11H2,2H3/t13-,14+/m1/s1
InChIKeyQAPWQMFYCFEHQD-KGLIPLIRSA-N
XLogP1.35
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-yne-1,3-diol?
The IUPAC name of (3R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-yne-1,3-diol (CID 11254081) is (3R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-yne-1,3-diol.
What is the SMILES notation for (3R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-yne-1,3-diol?
The canonical SMILES for (3R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-yne-1,3-diol is C#C[C@@H](C[C@H](O)CCO)OCc1ccc(OC)cc1.
What is the InChIKey of (3R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-yne-1,3-diol?
The InChIKey is QAPWQMFYCFEHQD-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H20O4/c1-3-14(10-13(17)8-9-16)19-11-12-4-6-15(18-2)7-5-12/h1,4-7,13-14,16-17H,8-11H2,2H3/t13-,14+/m1/s1.
What are the key properties of (3R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-yne-1,3-diol?
(3R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-yne-1,3-diol has a molecular weight of 264.32 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[(4-methoxyphenyl)methoxy]hept-6-yne-1,3-diol is sourced from PubChem (CID 11254081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).