methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate

C23H37ClO3S — CID 67245477

IUPACmethyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate
SMILESCCCCCC(O)c1ccc([C@H]2CC[C@@H](Cl)[C@@H]2CCCCCCC(=O)OC)s1
InChIInChI=1S/C23H37ClO3S/c1-3-4-7-11-20(25)22-16-15-21(28-22)18-13-14-19(24)17(18)10-8-5-6-9-12-23(26)27-2/h15-20,25H,3-14H2,1-2H3/t17-,18+,19-,20?/m1/s1
InChIKeyJOKHUGGYPJWGKH-BMHONFFRSA-N
MW429.07 g/mol
LogP6.98
Rot. Bonds13

About methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate

methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate (PubChem CID 67245477) has the molecular formula C23H37ClO3S and a molecular weight of 429.07 g/mol. Its IUPAC name is methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate
PubChem CID67245477
Molecular FormulaC23H37ClO3S
Molecular Weight429.07 g/mol
Exact Mass428.22
IUPAC Namemethyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate
SMILESCCCCCC(O)c1ccc([C@H]2CC[C@@H](Cl)[C@@H]2CCCCCCC(=O)OC)s1
InChIInChI=1S/C23H37ClO3S/c1-3-4-7-11-20(25)22-16-15-21(28-22)18-13-14-19(24)17(18)10-8-5-6-9-12-23(26)27-2/h15-20,25H,3-14H2,1-2H3/t17-,18+,19-,20?/m1/s1
InChIKeyJOKHUGGYPJWGKH-BMHONFFRSA-N
XLogP6.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.07
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate (CID 67245477) is methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate is CCCCCC(O)c1ccc([C@H]2CC[C@@H](Cl)[C@@H]2CCCCCCC(=O)OC)s1.
What is the InChIKey of methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate?
The InChIKey is JOKHUGGYPJWGKH-BMHONFFRSA-N. The full InChI is InChI=1S/C23H37ClO3S/c1-3-4-7-11-20(25)22-16-15-21(28-22)18-13-14-19(24)17(18)10-8-5-6-9-12-23(26)27-2/h15-20,25H,3-14H2,1-2H3/t17-,18+,19-,20?/m1/s1.
What are the key properties of methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate?
methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate has a molecular weight of 429.07 g/mol, XLogP of 6.98, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,5S)-2-chloro-5-[5-(1-hydroxyhexyl)thiophen-2-yl]cyclopentyl]heptanoate is sourced from PubChem (CID 67245477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).