trans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid

C20H30O7 — CID 11903798

IUPACtrans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)OCCCCC(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C20H30O7/c21-17(13-7-1-2-8-14(13)18(22)23)11-5-6-12-27-20(26)16-10-4-3-9-15(16)19(24)25/h13-16H,1-12H2,(H,22,23)(H,24,25)/t13-,14-,15+,16-/m1/s1
InChIKeySWEPVZSFRFBDCZ-LVQVYYBASA-N
MW382.45 g/mol
LogP3.05
Rot. Bonds9

About trans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid (PubChem CID 11903798) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is trans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid
PubChem CID11903798
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Nametrans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@H]1C(=O)OCCCCC(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C20H30O7/c21-17(13-7-1-2-8-14(13)18(22)23)11-5-6-12-27-20(26)16-10-4-3-9-15(16)19(24)25/h13-16H,1-12H2,(H,22,23)(H,24,25)/t13-,14-,15+,16-/m1/s1
InChIKeySWEPVZSFRFBDCZ-LVQVYYBASA-N
XLogP3.05
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 trans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid (CID 11903798) is trans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@H]1C(=O)OCCCCC(=O)[C@@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid?
The InChIKey is SWEPVZSFRFBDCZ-LVQVYYBASA-N. The full InChI is InChI=1S/C20H30O7/c21-17(13-7-1-2-8-14(13)18(22)23)11-5-6-12-27-20(26)16-10-4-3-9-15(16)19(24)25/h13-16H,1-12H2,(H,22,23)(H,24,25)/t13-,14-,15+,16-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid has a molecular weight of 382.45 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[5-[(1R,2S)-2-carboxycyclohexanecarbonyl]oxypentanoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 11903798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).