methyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate

C21H40O3S — CID 18594946

IUPACmethyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate
SMILESCCCCCC(S)CC[C@H]1CC[C@H](O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H40O3S/c1-3-4-7-10-18(25)15-13-17-14-16-20(22)19(17)11-8-5-6-9-12-21(23)24-2/h17-20,22,25H,3-16H2,1-2H3/t17-,18?,19+,20-/m0/s1
InChIKeyXYFAPZGFZFAPBY-XGKJMYGNSA-N
MW372.62 g/mol
LogP5.55
Rot. Bonds14

About methyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate

methyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate (PubChem CID 18594946) has the molecular formula C21H40O3S and a molecular weight of 372.62 g/mol. Its IUPAC name is methyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate
PubChem CID18594946
Molecular FormulaC21H40O3S
Molecular Weight372.62 g/mol
Exact Mass372.27
IUPAC Namemethyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate
SMILESCCCCCC(S)CC[C@H]1CC[C@H](O)[C@@H]1CCCCCCC(=O)OC
InChIInChI=1S/C21H40O3S/c1-3-4-7-10-18(25)15-13-17-14-16-20(22)19(17)11-8-5-6-9-12-21(23)24-2/h17-20,22,25H,3-16H2,1-2H3/t17-,18?,19+,20-/m0/s1
InChIKeyXYFAPZGFZFAPBY-XGKJMYGNSA-N
XLogP5.55
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.62
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl 9,12-bis(sulfanyl)octadecanoate
CID 170848337
methyl 2-[(1R,2R,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 7001548
methyl 2-[(1R,2S,3S)-3-hydroxy-2-pentylcyclopentyl]acetate
CID 11872416
methyl 7-[(1S,2S)-3-hydroxy-2-(3-oxooct-1-enyl)cyclopentyl]heptanoate
CID 154236506
methyl 7-[(1R,2S,6S)-2-amino-6-hexylcyclohexyl]heptanoate
CID 57160664
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
propan-2-yl 7-[(1R,2S,5S)-2-hydroxy-5-octylcyclopentyl]-2-methoxy-3-oxoheptanoate
CID 57192223
methyl 13-chlorooctadecanoate
CID 13234952
methyl 12-chloroicosanoate
CID 100938376
methyl 11-chlorohexadecanoate
CID 13234969
methyl 7,8-dichlorohexadecanoate
CID 14550263
methyl 6-methyl-7-[(1R,2S)-2-octylcyclopentyl]heptanoate
CID 57051162

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate (CID 18594946) is methyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate is CCCCCC(S)CC[C@H]1CC[C@H](O)[C@@H]1CCCCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate?
The InChIKey is XYFAPZGFZFAPBY-XGKJMYGNSA-N. The full InChI is InChI=1S/C21H40O3S/c1-3-4-7-10-18(25)15-13-17-14-16-20(22)19(17)11-8-5-6-9-12-21(23)24-2/h17-20,22,25H,3-16H2,1-2H3/t17-,18?,19+,20-/m0/s1.
What are the key properties of methyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate?
methyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate has a molecular weight of 372.62 g/mol, XLogP of 5.55, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2S,5R)-2-hydroxy-5-(3-sulfanyloctyl)cyclopentyl]heptanoate is sourced from PubChem (CID 18594946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).