ethyl (4R,6R)-6-ethyl-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate

C12H18O4 — CID 135057279

IUPACethyl (4R,6R)-6-ethyl-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate
SMILESC=C1C(O)=C(C(=O)OCC)[C@H](CC)C[C@H]1O
InChIInChI=1S/C12H18O4/c1-4-8-6-9(13)7(3)11(14)10(8)12(15)16-5-2/h8-9,13-14H,3-6H2,1-2H3/t8-,9-/m1/s1
InChIKeyJVTJBWHAGASAJK-RKDXNWHRSA-N
MW226.27 g/mol
LogP1.71
Rot. Bonds3

About ethyl (4R,6R)-6-ethyl-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate

ethyl (4R,6R)-6-ethyl-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate (PubChem CID 135057279) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl (4R,6R)-6-ethyl-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4R,6R)-6-ethyl-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate
PubChem CID135057279
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl (4R,6R)-6-ethyl-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate
SMILESC=C1C(O)=C(C(=O)OCC)[C@H](CC)C[C@H]1O
InChIInChI=1S/C12H18O4/c1-4-8-6-9(13)7(3)11(14)10(8)12(15)16-5-2/h8-9,13-14H,3-6H2,1-2H3/t8-,9-/m1/s1
InChIKeyJVTJBWHAGASAJK-RKDXNWHRSA-N
XLogP1.71
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (4R,6R)-6-ethyl-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate?
The IUPAC name of ethyl (4R,6R)-6-ethyl-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate (CID 135057279) is ethyl (4R,6R)-6-ethyl-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (4R,6R)-6-ethyl-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate?
The canonical SMILES for ethyl (4R,6R)-6-ethyl-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate is C=C1C(O)=C(C(=O)OCC)[C@H](CC)C[C@H]1O.
What is the InChIKey of ethyl (4R,6R)-6-ethyl-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate?
The InChIKey is JVTJBWHAGASAJK-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-8-6-9(13)7(3)11(14)10(8)12(15)16-5-2/h8-9,13-14H,3-6H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of ethyl (4R,6R)-6-ethyl-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate?
ethyl (4R,6R)-6-ethyl-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,6R)-6-ethyl-2,4-dihydroxy-3-methylidenecyclohexene-1-carboxylate is sourced from PubChem (CID 135057279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).