(1S,2R,3S,4R)-3-(hydroxymethyl)-2-[3-(5-methylthiophen-2-yl)propyl]-4-(oxan-2-yloxy)cyclopentan-1-ol

C19H30O4S — CID 71046470

IUPAC(1S,2R,3S,4R)-3-(hydroxymethyl)-2-[3-(5-methylthiophen-2-yl)propyl]-4-(oxan-2-yloxy)cyclopentan-1-ol
SMILESCc1ccc(CCC[C@@H]2[C@@H](CO)[C@H](OC3CCCCO3)C[C@@H]2O)s1
InChIInChI=1S/C19H30O4S/c1-13-8-9-14(24-13)5-4-6-15-16(12-20)18(11-17(15)21)23-19-7-2-3-10-22-19/h8-9,15-21H,2-7,10-12H2,1H3/t15-,16-,17+,18-,19?/m1/s1
InChIKeyICIAWHQPJRKOJT-DQROZCCUSA-N
MW354.51 g/mol
LogP3.28
Rot. Bonds7

About (1S,2R,3S,4R)-3-(hydroxymethyl)-2-[3-(5-methylthiophen-2-yl)propyl]-4-(oxan-2-yloxy)cyclopentan-1-ol

(1S,2R,3S,4R)-3-(hydroxymethyl)-2-[3-(5-methylthiophen-2-yl)propyl]-4-(oxan-2-yloxy)cyclopentan-1-ol (PubChem CID 71046470) has the molecular formula C19H30O4S and a molecular weight of 354.51 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-(hydroxymethyl)-2-[3-(5-methylthiophen-2-yl)propyl]-4-(oxan-2-yloxy)cyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-(hydroxymethyl)-2-[3-(5-methylthiophen-2-yl)propyl]-4-(oxan-2-yloxy)cyclopentan-1-ol
PubChem CID71046470
Molecular FormulaC19H30O4S
Molecular Weight354.51 g/mol
Exact Mass354.19
IUPAC Name(1S,2R,3S,4R)-3-(hydroxymethyl)-2-[3-(5-methylthiophen-2-yl)propyl]-4-(oxan-2-yloxy)cyclopentan-1-ol
SMILESCc1ccc(CCC[C@@H]2[C@@H](CO)[C@H](OC3CCCCO3)C[C@@H]2O)s1
InChIInChI=1S/C19H30O4S/c1-13-8-9-14(24-13)5-4-6-15-16(12-20)18(11-17(15)21)23-19-7-2-3-10-22-19/h8-9,15-21H,2-7,10-12H2,1H3/t15-,16-,17+,18-,19?/m1/s1
InChIKeyICIAWHQPJRKOJT-DQROZCCUSA-N
XLogP3.28
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-(hydroxymethyl)-2-[3-(5-methylthiophen-2-yl)propyl]-4-(oxan-2-yloxy)cyclopentan-1-ol?
The IUPAC name of (1S,2R,3S,4R)-3-(hydroxymethyl)-2-[3-(5-methylthiophen-2-yl)propyl]-4-(oxan-2-yloxy)cyclopentan-1-ol (CID 71046470) is (1S,2R,3S,4R)-3-(hydroxymethyl)-2-[3-(5-methylthiophen-2-yl)propyl]-4-(oxan-2-yloxy)cyclopentan-1-ol.
What is the SMILES notation for (1S,2R,3S,4R)-3-(hydroxymethyl)-2-[3-(5-methylthiophen-2-yl)propyl]-4-(oxan-2-yloxy)cyclopentan-1-ol?
The canonical SMILES for (1S,2R,3S,4R)-3-(hydroxymethyl)-2-[3-(5-methylthiophen-2-yl)propyl]-4-(oxan-2-yloxy)cyclopentan-1-ol is Cc1ccc(CCC[C@@H]2[C@@H](CO)[C@H](OC3CCCCO3)C[C@@H]2O)s1.
What is the InChIKey of (1S,2R,3S,4R)-3-(hydroxymethyl)-2-[3-(5-methylthiophen-2-yl)propyl]-4-(oxan-2-yloxy)cyclopentan-1-ol?
The InChIKey is ICIAWHQPJRKOJT-DQROZCCUSA-N. The full InChI is InChI=1S/C19H30O4S/c1-13-8-9-14(24-13)5-4-6-15-16(12-20)18(11-17(15)21)23-19-7-2-3-10-22-19/h8-9,15-21H,2-7,10-12H2,1H3/t15-,16-,17+,18-,19?/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-(hydroxymethyl)-2-[3-(5-methylthiophen-2-yl)propyl]-4-(oxan-2-yloxy)cyclopentan-1-ol?
(1S,2R,3S,4R)-3-(hydroxymethyl)-2-[3-(5-methylthiophen-2-yl)propyl]-4-(oxan-2-yloxy)cyclopentan-1-ol has a molecular weight of 354.51 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-(hydroxymethyl)-2-[3-(5-methylthiophen-2-yl)propyl]-4-(oxan-2-yloxy)cyclopentan-1-ol is sourced from PubChem (CID 71046470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).