cis-methyl (1S,2S)-2-hydroxy-1-methyl-7-oxocycloheptane-1-carboxylate

C10H16O4 — CID 11321581

IUPACcis-methyl (1S,2S)-2-hydroxy-1-methyl-7-oxocycloheptane-1-carboxylate
SMILESCOC(=O)[C@]1(C)C(=O)CCCC[C@@H]1O
InChIInChI=1S/C10H16O4/c1-10(9(13)14-2)7(11)5-3-4-6-8(10)12/h7,11H,3-6H2,1-2H3/t7-,10-/m0/s1
InChIKeySEUNRVYRCMORPG-XVKPBYJWSA-N
MW200.23 g/mol
LogP0.67
Rot. Bonds1

About cis-methyl (1S,2S)-2-hydroxy-1-methyl-7-oxocycloheptane-1-carboxylate

cis-methyl (1S,2S)-2-hydroxy-1-methyl-7-oxocycloheptane-1-carboxylate (PubChem CID 11321581) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-hydroxy-1-methyl-7-oxocycloheptane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-hydroxy-1-methyl-7-oxocycloheptane-1-carboxylate
PubChem CID11321581
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namecis-methyl (1S,2S)-2-hydroxy-1-methyl-7-oxocycloheptane-1-carboxylate
SMILESCOC(=O)[C@]1(C)C(=O)CCCC[C@@H]1O
InChIInChI=1S/C10H16O4/c1-10(9(13)14-2)7(11)5-3-4-6-8(10)12/h7,11H,3-6H2,1-2H3/t7-,10-/m0/s1
InChIKeySEUNRVYRCMORPG-XVKPBYJWSA-N
XLogP0.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 cis-methyl (1S,2S)-2-hydroxy-1-methyl-7-oxocycloheptane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-2-hydroxy-1-methyl-7-oxocycloheptane-1-carboxylate (CID 11321581) is cis-methyl (1S,2S)-2-hydroxy-1-methyl-7-oxocycloheptane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-2-hydroxy-1-methyl-7-oxocycloheptane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-2-hydroxy-1-methyl-7-oxocycloheptane-1-carboxylate is COC(=O)[C@]1(C)C(=O)CCCC[C@@H]1O.
What is the InChIKey of cis-methyl (1S,2S)-2-hydroxy-1-methyl-7-oxocycloheptane-1-carboxylate?
The InChIKey is SEUNRVYRCMORPG-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H16O4/c1-10(9(13)14-2)7(11)5-3-4-6-8(10)12/h7,11H,3-6H2,1-2H3/t7-,10-/m0/s1.
What are the key properties of cis-methyl (1S,2S)-2-hydroxy-1-methyl-7-oxocycloheptane-1-carboxylate?
cis-methyl (1S,2S)-2-hydroxy-1-methyl-7-oxocycloheptane-1-carboxylate has a molecular weight of 200.23 g/mol, XLogP of 0.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-hydroxy-1-methyl-7-oxocycloheptane-1-carboxylate is sourced from PubChem (CID 11321581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).