benzyl 2-[5-[(1R,2R,3R)-2,3-bis(sulfanyl)cyclopentyl]pentanoyloxy]benzoate

C24H28O4S2 — CID 141361399

IUPACbenzyl 2-[5-[(1R,2R,3R)-2,3-bis(sulfanyl)cyclopentyl]pentanoyloxy]benzoate
SMILESO=C(CCCC[C@@H]1CC[C@@H](S)[C@@H]1S)Oc1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C24H28O4S2/c25-22(13-7-4-10-18-14-15-21(29)23(18)30)28-20-12-6-5-11-19(20)24(26)27-16-17-8-2-1-3-9-17/h1-3,5-6,8-9,11-12,18,21,23,29-30H,4,7,10,13-16H2/t18-,21-,23-/m1/s1
InChIKeyWWVTTYQBAFJOJU-JMUQELJHSA-N
MW444.62 g/mol
LogP5.52
Rot. Bonds9

About benzyl 2-[5-[(1R,2R,3R)-2,3-bis(sulfanyl)cyclopentyl]pentanoyloxy]benzoate

benzyl 2-[5-[(1R,2R,3R)-2,3-bis(sulfanyl)cyclopentyl]pentanoyloxy]benzoate (PubChem CID 141361399) has the molecular formula C24H28O4S2 and a molecular weight of 444.62 g/mol. Its IUPAC name is benzyl 2-[5-[(1R,2R,3R)-2,3-bis(sulfanyl)cyclopentyl]pentanoyloxy]benzoate.

Molecular Properties

Compound Namebenzyl 2-[5-[(1R,2R,3R)-2,3-bis(sulfanyl)cyclopentyl]pentanoyloxy]benzoate
PubChem CID141361399
Molecular FormulaC24H28O4S2
Molecular Weight444.62 g/mol
Exact Mass444.14
IUPAC Namebenzyl 2-[5-[(1R,2R,3R)-2,3-bis(sulfanyl)cyclopentyl]pentanoyloxy]benzoate
SMILESO=C(CCCC[C@@H]1CC[C@@H](S)[C@@H]1S)Oc1ccccc1C(=O)OCc1ccccc1
InChIInChI=1S/C24H28O4S2/c25-22(13-7-4-10-18-14-15-21(29)23(18)30)28-20-12-6-5-11-19(20)24(26)27-16-17-8-2-1-3-9-17/h1-3,5-6,8-9,11-12,18,21,23,29-30H,4,7,10,13-16H2/t18-,21-,23-/m1/s1
InChIKeyWWVTTYQBAFJOJU-JMUQELJHSA-N
XLogP5.52
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-carbamoylphenyl) 5-(dithiolan-3-yl)pentanoate
CID 59487804
benzyl 2-(difluoromethoxy)benzoate
CID 55327292
benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane
CID 153361081
2-nonanoyloxybenzenecarboperoxoic acid
CID 141006695
copper(1+);2-phenylmethoxycarbonylbenzoate
CID 158888431
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;dicyclohexyl benzene-1,2-dicarboxylate
CID 70136951
benzyl 2-(2-aminoacetyl)-3-[(2S)-2-aminopropanoyl]oxybenzoate
CID 25021377
2-(6-bromohexanoyloxy)benzoic acid
CID 91612936
dodecanoyl 2-dodecanoyloxybenzoate
CID 57293132
benzyl 4-(12-bromododecanoyloxy)benzoate
CID 139781199
[3-(hydroxymethyl)phenyl]methyl 2-acetyloxybenzoate
CID 57485100
benzyl 6-aminohexanoate;hydrochloride
CID 67401791

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-[(1R,2R,3R)-2,3-bis(sulfanyl)cyclopentyl]pentanoyloxy]benzoate?
The IUPAC name of benzyl 2-[5-[(1R,2R,3R)-2,3-bis(sulfanyl)cyclopentyl]pentanoyloxy]benzoate (CID 141361399) is benzyl 2-[5-[(1R,2R,3R)-2,3-bis(sulfanyl)cyclopentyl]pentanoyloxy]benzoate.
What is the SMILES notation for benzyl 2-[5-[(1R,2R,3R)-2,3-bis(sulfanyl)cyclopentyl]pentanoyloxy]benzoate?
The canonical SMILES for benzyl 2-[5-[(1R,2R,3R)-2,3-bis(sulfanyl)cyclopentyl]pentanoyloxy]benzoate is O=C(CCCC[C@@H]1CC[C@@H](S)[C@@H]1S)Oc1ccccc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[5-[(1R,2R,3R)-2,3-bis(sulfanyl)cyclopentyl]pentanoyloxy]benzoate?
The InChIKey is WWVTTYQBAFJOJU-JMUQELJHSA-N. The full InChI is InChI=1S/C24H28O4S2/c25-22(13-7-4-10-18-14-15-21(29)23(18)30)28-20-12-6-5-11-19(20)24(26)27-16-17-8-2-1-3-9-17/h1-3,5-6,8-9,11-12,18,21,23,29-30H,4,7,10,13-16H2/t18-,21-,23-/m1/s1.
What are the key properties of benzyl 2-[5-[(1R,2R,3R)-2,3-bis(sulfanyl)cyclopentyl]pentanoyloxy]benzoate?
benzyl 2-[5-[(1R,2R,3R)-2,3-bis(sulfanyl)cyclopentyl]pentanoyloxy]benzoate has a molecular weight of 444.62 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-[(1R,2R,3R)-2,3-bis(sulfanyl)cyclopentyl]pentanoyloxy]benzoate is sourced from PubChem (CID 141361399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).