(1S,2R,3S,4S)-2-butyl-1-phenylheptane-1,3,4-triol

C17H28O3 — CID 101411892

IUPAC(1S,2R,3S,4S)-2-butyl-1-phenylheptane-1,3,4-triol
SMILESCCCC[C@@H]([C@H](O)[C@@H](O)CCC)[C@H](O)c1ccccc1
InChIInChI=1S/C17H28O3/c1-3-5-12-14(17(20)15(18)9-4-2)16(19)13-10-7-6-8-11-13/h6-8,10-11,14-20H,3-5,9,12H2,1-2H3/t14-,15+,16-,17+/m1/s1
InChIKeyUYOMUIKQLBLACE-TWMKSMIVSA-N
MW280.41 g/mol
LogP3.05
Rot. Bonds9

About (1S,2R,3S,4S)-2-butyl-1-phenylheptane-1,3,4-triol

(1S,2R,3S,4S)-2-butyl-1-phenylheptane-1,3,4-triol (PubChem CID 101411892) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (1S,2R,3S,4S)-2-butyl-1-phenylheptane-1,3,4-triol.

Molecular Properties

Compound Name(1S,2R,3S,4S)-2-butyl-1-phenylheptane-1,3,4-triol
PubChem CID101411892
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(1S,2R,3S,4S)-2-butyl-1-phenylheptane-1,3,4-triol
SMILESCCCC[C@@H]([C@H](O)[C@@H](O)CCC)[C@H](O)c1ccccc1
InChIInChI=1S/C17H28O3/c1-3-5-12-14(17(20)15(18)9-4-2)16(19)13-10-7-6-8-11-13/h6-8,10-11,14-20H,3-5,9,12H2,1-2H3/t14-,15+,16-,17+/m1/s1
InChIKeyUYOMUIKQLBLACE-TWMKSMIVSA-N
XLogP3.05
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-phenylpentan-1-ol
CID 6992754
1-phenyl-2-propylpentan-1-ol
CID 82987900
(2R)-2-phenylheptan-3-ol
CID 91322845
(1R,2R)-2-(aminomethyl)-1-phenylhexan-1-ol
CID 10774706
(1R,2R)-1,2-diphenylpentan-1-ol
CID 102474717
(1S)-2-ethenyl-1-phenylhexan-1-ol
CID 135057240
(3S,4S)-4-hydroxy-3-phenylheptan-2-one
CID 95004321
1,1-diphenylheptan-3-ol
CID 132530442
1,1,1,3-tetraphenyloctane-4,5-diol
CID 141055800
(1R)-1-phenyloctan-1-ol
CID 12794259
(1S,2R)-1-phenyl-2-(1-trimethylsilylethenyl)hexan-1-ol
CID 10446181
2-amino-1-phenyloctan-1-ol;hydrochloride
CID 138400765

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4S)-2-butyl-1-phenylheptane-1,3,4-triol?
The IUPAC name of (1S,2R,3S,4S)-2-butyl-1-phenylheptane-1,3,4-triol (CID 101411892) is (1S,2R,3S,4S)-2-butyl-1-phenylheptane-1,3,4-triol.
What is the SMILES notation for (1S,2R,3S,4S)-2-butyl-1-phenylheptane-1,3,4-triol?
The canonical SMILES for (1S,2R,3S,4S)-2-butyl-1-phenylheptane-1,3,4-triol is CCCC[C@@H]([C@H](O)[C@@H](O)CCC)[C@H](O)c1ccccc1.
What is the InChIKey of (1S,2R,3S,4S)-2-butyl-1-phenylheptane-1,3,4-triol?
The InChIKey is UYOMUIKQLBLACE-TWMKSMIVSA-N. The full InChI is InChI=1S/C17H28O3/c1-3-5-12-14(17(20)15(18)9-4-2)16(19)13-10-7-6-8-11-13/h6-8,10-11,14-20H,3-5,9,12H2,1-2H3/t14-,15+,16-,17+/m1/s1.
What are the key properties of (1S,2R,3S,4S)-2-butyl-1-phenylheptane-1,3,4-triol?
(1S,2R,3S,4S)-2-butyl-1-phenylheptane-1,3,4-triol has a molecular weight of 280.41 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4S)-2-butyl-1-phenylheptane-1,3,4-triol is sourced from PubChem (CID 101411892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).