butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane

C27H37ClO4 — CID 143726294

About butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane

butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane (PubChem CID 143726294) has the molecular formula C27H37ClO4 and a molecular weight of 461.04 g/mol. Its IUPAC name is butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane.

Molecular Properties

• Compound Name: butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
• PubChem CID: 143726294
• Molecular Formula: C27H37ClO4
• Molecular Weight: 461.04 g/mol
• Exact Mass: 460.24
• IUPAC Name: butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane
• SMILES: C#Cc1ccc(Cc2cc([C@H]3C[C@@H](O)C[C@@H](CO)O3)ccc2Cl)cc1.CC.CCCCO
• InChI: InChI=1S/C21H21ClO3.C4H10O.C2H6/c1-2-14-3-5-15(6-4-14)9-17-10-16(7-8-20(17)22)21-12-18(24)11-19(13-23)25-21;1-2-3-4-5;1-2/h1,3-8,10,18-19,21,23-24H,9,11-13H2;5H,2-4H2,1H3;1-2H3/t18-,19-,21+;;/m0../s1
• InChIKey: GFZVEAPMYPEJCJ-REJIRYJKSA-N
• XLogP: 5.29
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.04
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane?

The IUPAC name of butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane (CID 143726294) is butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane.

What is the SMILES notation for butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane?

The canonical SMILES for butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane is C#Cc1ccc(Cc2cc([C@H]3C[C@@H](O)C[C@@H](CO)O3)ccc2Cl)cc1.CC.CCCCO.

What is the InChIKey of butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane?

The InChIKey is GFZVEAPMYPEJCJ-REJIRYJKSA-N. The full InChI is InChI=1S/C21H21ClO3.C4H10O.C2H6/c1-2-14-3-5-15(6-4-14)9-17-10-16(7-8-20(17)22)21-12-18(24)11-19(13-23)25-21;1-2-3-4-5;1-2/h1,3-8,10,18-19,21,23-24H,9,11-13H2;5H,2-4H2,1H3;1-2H3/t18-,19-,21+;;/m0../s1.

What are the key properties of butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane?

butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane has a molecular weight of 461.04 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for butan-1-ol;(2R,4R,6S)-2-[4-chloro-3-[(4-ethynylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol;ethane is sourced from PubChem (CID 143726294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).