ethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate

C10H18O4 — CID 122224173

IUPACethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate
SMILESCCOC(=O)[C@]1(C)OCCCC[C@@H]1O
InChIInChI=1S/C10H18O4/c1-3-13-9(12)10(2)8(11)6-4-5-7-14-10/h8,11H,3-7H2,1-2H3/t8-,10+/m0/s1
InChIKeyFEOXRRBFKXGHIL-WCBMZHEXSA-N
MW202.25 g/mol
LogP0.87
Rot. Bonds2

About ethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate

ethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate (PubChem CID 122224173) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is ethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate
PubChem CID122224173
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Nameethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate
SMILESCCOC(=O)[C@]1(C)OCCCC[C@@H]1O
InChIInChI=1S/C10H18O4/c1-3-13-9(12)10(2)8(11)6-4-5-7-14-10/h8,11H,3-7H2,1-2H3/t8-,10+/m0/s1
InChIKeyFEOXRRBFKXGHIL-WCBMZHEXSA-N
XLogP0.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate (CID 122224173) is ethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate is CCOC(=O)[C@]1(C)OCCCC[C@@H]1O.
What is the InChIKey of ethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate?
The InChIKey is FEOXRRBFKXGHIL-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H18O4/c1-3-13-9(12)10(2)8(11)6-4-5-7-14-10/h8,11H,3-7H2,1-2H3/t8-,10+/m0/s1.
What are the key properties of ethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate?
ethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate has a molecular weight of 202.25 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-hydroxy-2-methyloxepane-2-carboxylate is sourced from PubChem (CID 122224173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).