methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3S)-3-hydroxy-6-thiophen-2-ylhexyl]cyclopentyl]heptanoate

C23H37NO5S — CID 58654664

IUPACmethyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3S)-3-hydroxy-6-thiophen-2-ylhexyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@@H](O)C/C(=N/O)[C@@H]1CC[C@@H](O)CCCc1cccs1
InChIInChI=1S/C23H37NO5S/c1-29-23(27)12-5-3-2-4-11-20-19(21(24-28)16-22(20)26)14-13-17(25)8-6-9-18-10-7-15-30-18/h7,10,15,17,19-20,22,25-26,28H,2-6,8-9,11-14,16H2,1H3/b24-21-/t17-,19+,20+,22-/m0/s1
InChIKeyPUCUTMBYYJHKBQ-FHDRCWDFSA-N
MW439.62 g/mol
LogP4.55
Rot. Bonds14

About methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3S)-3-hydroxy-6-thiophen-2-ylhexyl]cyclopentyl]heptanoate

methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3S)-3-hydroxy-6-thiophen-2-ylhexyl]cyclopentyl]heptanoate (PubChem CID 58654664) has the molecular formula C23H37NO5S and a molecular weight of 439.62 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3S)-3-hydroxy-6-thiophen-2-ylhexyl]cyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3S)-3-hydroxy-6-thiophen-2-ylhexyl]cyclopentyl]heptanoate
PubChem CID58654664
Molecular FormulaC23H37NO5S
Molecular Weight439.62 g/mol
Exact Mass439.24
IUPAC Namemethyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3S)-3-hydroxy-6-thiophen-2-ylhexyl]cyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@H]1[C@@H](O)C/C(=N/O)[C@@H]1CC[C@@H](O)CCCc1cccs1
InChIInChI=1S/C23H37NO5S/c1-29-23(27)12-5-3-2-4-11-20-19(21(24-28)16-22(20)26)14-13-17(25)8-6-9-18-10-7-15-30-18/h7,10,15,17,19-20,22,25-26,28H,2-6,8-9,11-14,16H2,1H3/b24-21-/t17-,19+,20+,22-/m0/s1
InChIKeyPUCUTMBYYJHKBQ-FHDRCWDFSA-N
XLogP4.55
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.62
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3S)-3-hydroxy-6-thiophen-2-ylhexyl]cyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3S)-3-hydroxy-6-thiophen-2-ylhexyl]cyclopentyl]heptanoate (CID 58654664) is methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3S)-3-hydroxy-6-thiophen-2-ylhexyl]cyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3S)-3-hydroxy-6-thiophen-2-ylhexyl]cyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3S)-3-hydroxy-6-thiophen-2-ylhexyl]cyclopentyl]heptanoate is COC(=O)CCCCCC[C@H]1[C@@H](O)C/C(=N/O)[C@@H]1CC[C@@H](O)CCCc1cccs1.
What is the InChIKey of methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3S)-3-hydroxy-6-thiophen-2-ylhexyl]cyclopentyl]heptanoate?
The InChIKey is PUCUTMBYYJHKBQ-FHDRCWDFSA-N. The full InChI is InChI=1S/C23H37NO5S/c1-29-23(27)12-5-3-2-4-11-20-19(21(24-28)16-22(20)26)14-13-17(25)8-6-9-18-10-7-15-30-18/h7,10,15,17,19-20,22,25-26,28H,2-6,8-9,11-14,16H2,1H3/b24-21-/t17-,19+,20+,22-/m0/s1.
What are the key properties of methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3S)-3-hydroxy-6-thiophen-2-ylhexyl]cyclopentyl]heptanoate?
methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3S)-3-hydroxy-6-thiophen-2-ylhexyl]cyclopentyl]heptanoate has a molecular weight of 439.62 g/mol, XLogP of 4.55, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3Z,5S)-5-hydroxy-3-hydroxyimino-2-[(3S)-3-hydroxy-6-thiophen-2-ylhexyl]cyclopentyl]heptanoate is sourced from PubChem (CID 58654664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).