cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid

C18H26O8 — CID 7052272

IUPACcis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(OCCOC(=O)[C@@H]1CCCC[C@H]1C(=O)O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C18H26O8/c19-15(20)11-5-1-3-7-13(11)17(23)25-9-10-26-18(24)14-8-4-2-6-12(14)16(21)22/h11-14H,1-10H2,(H,19,20)(H,21,22)/t11-,12-,13-,14+/m1/s1
InChIKeyPDZQDZYDKNSOJM-SYQHCUMBSA-N
MW370.40 g/mol
LogP1.85
Rot. Bonds7

About cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid (PubChem CID 7052272) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
PubChem CID7052272
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Namecis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
SMILESO=C(OCCOC(=O)[C@@H]1CCCC[C@H]1C(=O)O)[C@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C18H26O8/c19-15(20)11-5-1-3-7-13(11)17(23)25-9-10-26-18(24)14-8-4-2-6-12(14)16(21)22/h11-14H,1-10H2,(H,19,20)(H,21,22)/t11-,12-,13-,14+/m1/s1
InChIKeyPDZQDZYDKNSOJM-SYQHCUMBSA-N
XLogP1.85
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid (CID 7052272) is cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid is O=C(OCCOC(=O)[C@@H]1CCCC[C@H]1C(=O)O)[C@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is PDZQDZYDKNSOJM-SYQHCUMBSA-N. The full InChI is InChI=1S/C18H26O8/c19-15(20)11-5-1-3-7-13(11)17(23)25-9-10-26-18(24)14-8-4-2-6-12(14)16(21)22/h11-14H,1-10H2,(H,19,20)(H,21,22)/t11-,12-,13-,14+/m1/s1.
What are the key properties of cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 370.40 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[2-[(1R,2R)-2-carboxycyclohexanecarbonyl]oxyethoxycarbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 7052272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).