[(1S,2S)-2-carboxyoxy-3-methylidenecyclopropyl] hydrogen carbonate

C6H6O6 — CID 67756815

IUPAC[(1S,2S)-2-carboxyoxy-3-methylidenecyclopropyl] hydrogen carbonate
SMILESC=C1[C@H](OC(=O)O)[C@H]1OC(=O)O
InChIInChI=1S/C6H6O6/c1-2-3(11-5(7)8)4(2)12-6(9)10/h3-4H,1H2,(H,7,8)(H,9,10)/t3-,4-/m0/s1
InChIKeyKFNVLXODQKYQQU-IMJSIDKUSA-N
MW174.11 g/mol
LogP0.68
Rot. Bonds2

About [(1S,2S)-2-carboxyoxy-3-methylidenecyclopropyl] hydrogen carbonate

[(1S,2S)-2-carboxyoxy-3-methylidenecyclopropyl] hydrogen carbonate (PubChem CID 67756815) has the molecular formula C6H6O6 and a molecular weight of 174.11 g/mol. Its IUPAC name is [(1S,2S)-2-carboxyoxy-3-methylidenecyclopropyl] hydrogen carbonate.

Molecular Properties

Compound Name[(1S,2S)-2-carboxyoxy-3-methylidenecyclopropyl] hydrogen carbonate
PubChem CID67756815
Molecular FormulaC6H6O6
Molecular Weight174.11 g/mol
Exact Mass174.02
IUPAC Name[(1S,2S)-2-carboxyoxy-3-methylidenecyclopropyl] hydrogen carbonate
SMILESC=C1[C@H](OC(=O)O)[C@H]1OC(=O)O
InChIInChI=1S/C6H6O6/c1-2-3(11-5(7)8)4(2)12-6(9)10/h3-4H,1H2,(H,7,8)(H,9,10)/t3-,4-/m0/s1
InChIKeyKFNVLXODQKYQQU-IMJSIDKUSA-N
XLogP0.68
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.11
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-3-carboxyoxyoxiran-2-yl] hydrogen carbonate
CID 88598950
(3-carboxyoxyaziridin-2-yl) hydrogen carbonate
CID 22994594
[(1R,2R)-2-carboxyoxycyclopentyl] hydrogen carbonate
CID 66838370
[(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate
CID 57178626
(4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate
CID 89439908
cycloheptyl hydrogen carbonate
CID 23179405
[(2R,3S,5R,6R)-5,6-diacetyloxy-2-methyl-4-methylideneoxan-3-yl] acetate
CID 15332281
(9-carboxyoxy-3,5-dioxo-2,4,6-trioxabicyclo[5.2.0]nonan-8-yl) hydrogen carbonate
CID 130405883
3-azabicyclo[3.1.0]hexan-6-yl hydrogen carbonate
CID 140536555
azane;cyclohexyl hydrogen carbonate
CID 67723937
(3-carboxyoxy-2-bicyclo[2.2.2]oct-5-enyl) hydrogen carbonate
CID 22362113
[(2R)-3,3-dimethylthiiran-2-yl] hydrogen carbonate
CID 88644072

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-carboxyoxy-3-methylidenecyclopropyl] hydrogen carbonate?
The IUPAC name of [(1S,2S)-2-carboxyoxy-3-methylidenecyclopropyl] hydrogen carbonate (CID 67756815) is [(1S,2S)-2-carboxyoxy-3-methylidenecyclopropyl] hydrogen carbonate.
What is the SMILES notation for [(1S,2S)-2-carboxyoxy-3-methylidenecyclopropyl] hydrogen carbonate?
The canonical SMILES for [(1S,2S)-2-carboxyoxy-3-methylidenecyclopropyl] hydrogen carbonate is C=C1[C@H](OC(=O)O)[C@H]1OC(=O)O.
What is the InChIKey of [(1S,2S)-2-carboxyoxy-3-methylidenecyclopropyl] hydrogen carbonate?
The InChIKey is KFNVLXODQKYQQU-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H6O6/c1-2-3(11-5(7)8)4(2)12-6(9)10/h3-4H,1H2,(H,7,8)(H,9,10)/t3-,4-/m0/s1.
What are the key properties of [(1S,2S)-2-carboxyoxy-3-methylidenecyclopropyl] hydrogen carbonate?
[(1S,2S)-2-carboxyoxy-3-methylidenecyclopropyl] hydrogen carbonate has a molecular weight of 174.11 g/mol, XLogP of 0.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-carboxyoxy-3-methylidenecyclopropyl] hydrogen carbonate is sourced from PubChem (CID 67756815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).