methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate

C25H44O5S — CID 70590110

IUPACmethyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCCC(O)(CCCCC)CS[C@H]1C(O)CC(=O)[C@@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C25H44O5S/c1-4-6-12-16-25(29,17-13-7-5-2)19-31-24-20(21(26)18-22(24)27)14-10-8-9-11-15-23(28)30-3/h8,10,20,22,24,27,29H,4-7,9,11-19H2,1-3H3/t20-,22?,24+/m0/s1
InChIKeySAPDAVFLQHUVOO-BRGACJNDSA-N
MW456.69 g/mol
LogP5.22
Rot. Bonds17

About methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate

methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate (PubChem CID 70590110) has the molecular formula C25H44O5S and a molecular weight of 456.69 g/mol. Its IUPAC name is methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate
PubChem CID70590110
Molecular FormulaC25H44O5S
Molecular Weight456.69 g/mol
Exact Mass456.29
IUPAC Namemethyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate
SMILESCCCCCC(O)(CCCCC)CS[C@H]1C(O)CC(=O)[C@@H]1CC=CCCCC(=O)OC
InChIInChI=1S/C25H44O5S/c1-4-6-12-16-25(29,17-13-7-5-2)19-31-24-20(21(26)18-22(24)27)14-10-8-9-11-15-23(28)30-3/h8,10,20,22,24,27,29H,4-7,9,11-19H2,1-3H3/t20-,22?,24+/m0/s1
InChIKeySAPDAVFLQHUVOO-BRGACJNDSA-N
XLogP5.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.69
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enoate
CID 101058247
methyl 7-[3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]hept-5-enoate
CID 53394160
2-[(Z)-hept-2-enyl]-4-hydroxy-3-(phenylmethoxymethyl)cyclopentan-1-one;methane;methyl (Z)-7-[3-hydroxy-5-oxo-2-(phenylmethoxymethyl)cyclopentyl]hept-5-enoate
CID 158901397
methyl 7-[(1R,3R)-5-oxo-2-(3-oxooctyl)-3-sulfanylcyclopentyl]hept-5-enoate
CID 123232448
methyl 7-[(1R,2S,3R)-3-hydroxy-5-oxo-2-(phenoxymethyl)cyclopentyl]hept-5-enoate
CID 67527532
(E)-7-[(1R,2R,3R)-3-hydroxy-2-[(Z,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 124514550
(E)-7-[(1S,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-3-methyloct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6435813
methyl (Z)-7-[(1S,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 102278604
methyl (Z)-7-[(1R,2S)-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 177470035
methyl (Z)-7-[2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-yl]hept-5-enoate
CID 23426010
(Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
CID 5280711
7-[3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid
CID 4307039

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate (CID 70590110) is methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate is CCCCCC(O)(CCCCC)CS[C@H]1C(O)CC(=O)[C@@H]1CC=CCCCC(=O)OC.
What is the InChIKey of methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate?
The InChIKey is SAPDAVFLQHUVOO-BRGACJNDSA-N. The full InChI is InChI=1S/C25H44O5S/c1-4-6-12-16-25(29,17-13-7-5-2)19-31-24-20(21(26)18-22(24)27)14-10-8-9-11-15-23(28)30-3/h8,10,20,22,24,27,29H,4-7,9,11-19H2,1-3H3/t20-,22?,24+/m0/s1.
What are the key properties of methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate?
methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate has a molecular weight of 456.69 g/mol, XLogP of 5.22, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1S,2R)-3-hydroxy-2-(2-hydroxy-2-pentylheptyl)sulfanyl-5-oxocyclopentyl]hept-5-enoate is sourced from PubChem (CID 70590110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).