trans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

C23H36O8 — CID 100933944

IUPACtrans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)OCCCOC(=O)[C@H]2CC[C@@](C)(C(=O)O)C2(C)C)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C23H36O8/c1-20(2)14(8-10-22(20,5)18(26)27)16(24)30-12-7-13-31-17(25)15-9-11-23(6,19(28)29)21(15,3)4/h14-15H,7-13H2,1-6H3,(H,26,27)(H,28,29)/t14-,15-,22+,23+/m1/s1
InChIKeyCWWQCLBDQWWURU-OIQQBYHCSA-N
MW440.53 g/mol
LogP3.52
Rot. Bonds8

About trans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid

trans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (PubChem CID 100933944) has the molecular formula C23H36O8 and a molecular weight of 440.53 g/mol. Its IUPAC name is trans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
PubChem CID100933944
Molecular FormulaC23H36O8
Molecular Weight440.53 g/mol
Exact Mass440.24
IUPAC Nametrans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
SMILESCC1(C)[C@@H](C(=O)OCCCOC(=O)[C@H]2CC[C@@](C)(C(=O)O)C2(C)C)CC[C@@]1(C)C(=O)O
InChIInChI=1S/C23H36O8/c1-20(2)14(8-10-22(20,5)18(26)27)16(24)30-12-7-13-31-17(25)15-9-11-23(6,19(28)29)21(15,3)4/h14-15H,7-13H2,1-6H3,(H,26,27)(H,28,29)/t14-,15-,22+,23+/m1/s1
InChIKeyCWWQCLBDQWWURU-OIQQBYHCSA-N
XLogP3.52
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid;trans-methyl (1R,3S)-3-carbamoyl-2,2,3-trimethylcyclopentane-1-carboxylate
CID 158862340
ethane;4-hydroxybutyl (3R)-2,2,3-trimethyl-3-propanoylcyclopentane-1-carboxylate
CID 154684442
N'-hydroxyethanimidamide;trans-(1S,3R)-3-methoxycarbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 173073537
3-(4-methoxyphenoxy)carbonyl-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 11645188
3-[bis(2-methylpropyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 19165476
triethyl-[2-[(1R,3S)-1,2,2-trimethyl-3-[2-(triethylazaniumyl)ethoxycarbonyl]cyclopentanecarbonyl]oxyethyl]azanium dibromide
CID 135121827
calcium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride;1,2,2-trimethylcyclopentane-1,3-dicarboxylic acid
CID 173476683
cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 6542164
1,2,2-trimethylcyclopentane-1,3-dicarboperoxoic acid
CID 13092881
1,2,2-trimethyl-3-(pyrrolidine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 5268669
cis-(1R,3R)-3-(dimethylaminocarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 794349
3-(dimethylaminocarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 3114926

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid (CID 100933944) is trans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is CC1(C)[C@@H](C(=O)OCCCOC(=O)[C@H]2CC[C@@](C)(C(=O)O)C2(C)C)CC[C@@]1(C)C(=O)O.
What is the InChIKey of trans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is CWWQCLBDQWWURU-OIQQBYHCSA-N. The full InChI is InChI=1S/C23H36O8/c1-20(2)14(8-10-22(20,5)18(26)27)16(24)30-12-7-13-31-17(25)15-9-11-23(6,19(28)29)21(15,3)4/h14-15H,7-13H2,1-6H3,(H,26,27)(H,28,29)/t14-,15-,22+,23+/m1/s1.
What are the key properties of trans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid?
trans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 440.53 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-[3-[(1S,3R)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]oxypropoxycarbonyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 100933944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).