methyl 5-[3-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate

C25H38O7S — CID 59180029

IUPACmethyl 5-[3-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](CO)[C@H](OC3CCCCO3)C[C@@H]2OC2CCCCO2)s1
InChIInChI=1S/C25H38O7S/c1-28-25(27)22-12-11-17(33-22)7-6-8-18-19(16-26)21(32-24-10-3-5-14-30-24)15-20(18)31-23-9-2-4-13-29-23/h11-12,18-21,23-24,26H,2-10,13-16H2,1H3/t18-,19-,20+,21-,23?,24?/m1/s1
InChIKeyZPGBTWMMSNVYKT-WXDQUJJOSA-N
MW482.64 g/mol
LogP4.31
Rot. Bonds10

About methyl 5-[3-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate

methyl 5-[3-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate (PubChem CID 59180029) has the molecular formula C25H38O7S and a molecular weight of 482.64 g/mol. Its IUPAC name is methyl 5-[3-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
PubChem CID59180029
Molecular FormulaC25H38O7S
Molecular Weight482.64 g/mol
Exact Mass482.23
IUPAC Namemethyl 5-[3-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(CCC[C@@H]2[C@@H](CO)[C@H](OC3CCCCO3)C[C@@H]2OC2CCCCO2)s1
InChIInChI=1S/C25H38O7S/c1-28-25(27)22-12-11-17(33-22)7-6-8-18-19(16-26)21(32-24-10-3-5-14-30-24)15-20(18)31-23-9-2-4-13-29-23/h11-12,18-21,23-24,26H,2-10,13-16H2,1H3/t18-,19-,20+,21-,23?,24?/m1/s1
InChIKeyZPGBTWMMSNVYKT-WXDQUJJOSA-N
XLogP4.31
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate (CID 59180029) is methyl 5-[3-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate is COC(=O)c1ccc(CCC[C@@H]2[C@@H](CO)[C@H](OC3CCCCO3)C[C@@H]2OC2CCCCO2)s1.
What is the InChIKey of methyl 5-[3-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?
The InChIKey is ZPGBTWMMSNVYKT-WXDQUJJOSA-N. The full InChI is InChI=1S/C25H38O7S/c1-28-25(27)22-12-11-17(33-22)7-6-8-18-19(16-26)21(32-24-10-3-5-14-30-24)15-20(18)31-23-9-2-4-13-29-23/h11-12,18-21,23-24,26H,2-10,13-16H2,1H3/t18-,19-,20+,21-,23?,24?/m1/s1.
What are the key properties of methyl 5-[3-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate?
methyl 5-[3-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate has a molecular weight of 482.64 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(1R,2S,3R,5S)-2-(hydroxymethyl)-3,5-bis(oxan-2-yloxy)cyclopentyl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 59180029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).