methyl 7-[(1R,2R,3R,5S)-2-(7-chloroheptanoyl)-3,5-dihydroxycyclopentyl]heptanoate

C20H35ClO5 — CID 57314299

IUPACmethyl 7-[(1R,2R,3R,5S)-2-(7-chloroheptanoyl)-3,5-dihydroxycyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](C(=O)CCCCCCCl)[C@H](O)C[C@@H]1O
InChIInChI=1S/C20H35ClO5/c1-26-19(25)12-8-3-2-6-10-15-17(23)14-18(24)20(15)16(22)11-7-4-5-9-13-21/h15,17-18,20,23-24H,2-14H2,1H3/t15-,17-,18+,20-/m0/s1
InChIKeyXGWSIHHLAUYYQN-BOLBYERCSA-N
MW390.95 g/mol
LogP3.62
Rot. Bonds14

About methyl 7-[(1R,2R,3R,5S)-2-(7-chloroheptanoyl)-3,5-dihydroxycyclopentyl]heptanoate

methyl 7-[(1R,2R,3R,5S)-2-(7-chloroheptanoyl)-3,5-dihydroxycyclopentyl]heptanoate (PubChem CID 57314299) has the molecular formula C20H35ClO5 and a molecular weight of 390.95 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-2-(7-chloroheptanoyl)-3,5-dihydroxycyclopentyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-2-(7-chloroheptanoyl)-3,5-dihydroxycyclopentyl]heptanoate
PubChem CID57314299
Molecular FormulaC20H35ClO5
Molecular Weight390.95 g/mol
Exact Mass390.22
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-2-(7-chloroheptanoyl)-3,5-dihydroxycyclopentyl]heptanoate
SMILESCOC(=O)CCCCCC[C@@H]1[C@@H](C(=O)CCCCCCCl)[C@H](O)C[C@@H]1O
InChIInChI=1S/C20H35ClO5/c1-26-19(25)12-8-3-2-6-10-15-17(23)14-18(24)20(15)16(22)11-7-4-5-9-13-21/h15,17-18,20,23-24H,2-14H2,1H3/t15-,17-,18+,20-/m0/s1
InChIKeyXGWSIHHLAUYYQN-BOLBYERCSA-N
XLogP3.62
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.95
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-[(1R,2R,3R,5S)-2-(7-chloroheptanoyl)-3,5-dihydroxycyclopentyl]heptanoate with MolForge

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Related Compounds

methyl 7-[(2R,3R,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate
CID 59071370
actinium;methyl 7-[(2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]heptanoate
CID 59071395
methyl 7-chloroheptanoate
CID 529989
methyl 4-chloro(111C)butanoate
CID 11579134
methyl 6-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]hexanoate
CID 164593219
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 5-(2,3,4,5-tetramethylcyclopentyl)pentanoate
CID 59909521
methyl 6-[(1S,2R,3S,4R)-3-hydroxy-2-bicyclo[2.2.1]heptanyl]-6-oxohexanoate
CID 11414134
methyl 5-(2-undecylcyclopropyl)pentanoate
CID 534438
methyl 11-(2-propylcyclopropyl)undecanoate
CID 11414874

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-2-(7-chloroheptanoyl)-3,5-dihydroxycyclopentyl]heptanoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-2-(7-chloroheptanoyl)-3,5-dihydroxycyclopentyl]heptanoate (CID 57314299) is methyl 7-[(1R,2R,3R,5S)-2-(7-chloroheptanoyl)-3,5-dihydroxycyclopentyl]heptanoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-2-(7-chloroheptanoyl)-3,5-dihydroxycyclopentyl]heptanoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-2-(7-chloroheptanoyl)-3,5-dihydroxycyclopentyl]heptanoate is COC(=O)CCCCCC[C@@H]1[C@@H](C(=O)CCCCCCCl)[C@H](O)C[C@@H]1O.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-2-(7-chloroheptanoyl)-3,5-dihydroxycyclopentyl]heptanoate?
The InChIKey is XGWSIHHLAUYYQN-BOLBYERCSA-N. The full InChI is InChI=1S/C20H35ClO5/c1-26-19(25)12-8-3-2-6-10-15-17(23)14-18(24)20(15)16(22)11-7-4-5-9-13-21/h15,17-18,20,23-24H,2-14H2,1H3/t15-,17-,18+,20-/m0/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-2-(7-chloroheptanoyl)-3,5-dihydroxycyclopentyl]heptanoate?
methyl 7-[(1R,2R,3R,5S)-2-(7-chloroheptanoyl)-3,5-dihydroxycyclopentyl]heptanoate has a molecular weight of 390.95 g/mol, XLogP of 3.62, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-2-(7-chloroheptanoyl)-3,5-dihydroxycyclopentyl]heptanoate is sourced from PubChem (CID 57314299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).