trans-(1R,2R)-2-[(1S,2S)-2-carboxycyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid

C16H22O7 — CID 21116123

IUPACtrans-(1R,2R)-2-[(1S,2S)-2-carboxycyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)OC(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C16H22O7/c17-13(18)9-5-1-3-7-11(9)15(21)23-16(22)12-8-4-2-6-10(12)14(19)20/h9-12H,1-8H2,(H,17,18)(H,19,20)/t9-,10+,11-,12+
InChIKeyBHUJRLVPGNPDNJ-BKUVIOGVSA-N
MW326.35 g/mol
LogP1.84
Rot. Bonds4

About trans-(1R,2R)-2-[(1S,2S)-2-carboxycyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[(1S,2S)-2-carboxycyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 21116123) has the molecular formula C16H22O7 and a molecular weight of 326.35 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(1S,2S)-2-carboxycyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(1S,2S)-2-carboxycyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
PubChem CID21116123
Molecular FormulaC16H22O7
Molecular Weight326.35 g/mol
Exact Mass326.14
IUPAC Nametrans-(1R,2R)-2-[(1S,2S)-2-carboxycyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)OC(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C16H22O7/c17-13(18)9-5-1-3-7-11(9)15(21)23-16(22)12-8-4-2-6-10(12)14(19)20/h9-12H,1-8H2,(H,17,18)(H,19,20)/t9-,10+,11-,12+
InChIKeyBHUJRLVPGNPDNJ-BKUVIOGVSA-N
XLogP1.84
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(1S,2S)-2-carboxycyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(1S,2S)-2-carboxycyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid (CID 21116123) is trans-(1R,2R)-2-[(1S,2S)-2-carboxycyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(1S,2S)-2-carboxycyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(1S,2S)-2-carboxycyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1C(=O)OC(=O)[C@@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[(1S,2S)-2-carboxycyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is BHUJRLVPGNPDNJ-BKUVIOGVSA-N. The full InChI is InChI=1S/C16H22O7/c17-13(18)9-5-1-3-7-11(9)15(21)23-16(22)12-8-4-2-6-10(12)14(19)20/h9-12H,1-8H2,(H,17,18)(H,19,20)/t9-,10+,11-,12+.
What are the key properties of trans-(1R,2R)-2-[(1S,2S)-2-carboxycyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[(1S,2S)-2-carboxycyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 326.35 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(1S,2S)-2-carboxycyclohexanecarbonyl]oxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 21116123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).