methyl (3R,4R)-3-acetyloxy-4-hydroxycyclohexene-1-carboxylate

C10H14O5 — CID 170989121

IUPACmethyl (3R,4R)-3-acetyloxy-4-hydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](OC(C)=O)[C@H](O)CC1
InChIInChI=1S/C10H14O5/c1-6(11)15-9-5-7(10(13)14-2)3-4-8(9)12/h5,8-9,12H,3-4H2,1-2H3/t8-,9-/m1/s1
InChIKeyNLBBOKUGJWHYNU-RKDXNWHRSA-N
MW214.22 g/mol
LogP0.17
Rot. Bonds2

About methyl (3R,4R)-3-acetyloxy-4-hydroxycyclohexene-1-carboxylate

methyl (3R,4R)-3-acetyloxy-4-hydroxycyclohexene-1-carboxylate (PubChem CID 170989121) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl (3R,4R)-3-acetyloxy-4-hydroxycyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-3-acetyloxy-4-hydroxycyclohexene-1-carboxylate
PubChem CID170989121
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namemethyl (3R,4R)-3-acetyloxy-4-hydroxycyclohexene-1-carboxylate
SMILESCOC(=O)C1=C[C@@H](OC(C)=O)[C@H](O)CC1
InChIInChI=1S/C10H14O5/c1-6(11)15-9-5-7(10(13)14-2)3-4-8(9)12/h5,8-9,12H,3-4H2,1-2H3/t8-,9-/m1/s1
InChIKeyNLBBOKUGJWHYNU-RKDXNWHRSA-N
XLogP0.17
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-3-acetyloxy-4-hydroxycyclohexene-1-carboxylate?
The IUPAC name of methyl (3R,4R)-3-acetyloxy-4-hydroxycyclohexene-1-carboxylate (CID 170989121) is methyl (3R,4R)-3-acetyloxy-4-hydroxycyclohexene-1-carboxylate.
What is the SMILES notation for methyl (3R,4R)-3-acetyloxy-4-hydroxycyclohexene-1-carboxylate?
The canonical SMILES for methyl (3R,4R)-3-acetyloxy-4-hydroxycyclohexene-1-carboxylate is COC(=O)C1=C[C@@H](OC(C)=O)[C@H](O)CC1.
What is the InChIKey of methyl (3R,4R)-3-acetyloxy-4-hydroxycyclohexene-1-carboxylate?
The InChIKey is NLBBOKUGJWHYNU-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H14O5/c1-6(11)15-9-5-7(10(13)14-2)3-4-8(9)12/h5,8-9,12H,3-4H2,1-2H3/t8-,9-/m1/s1.
What are the key properties of methyl (3R,4R)-3-acetyloxy-4-hydroxycyclohexene-1-carboxylate?
methyl (3R,4R)-3-acetyloxy-4-hydroxycyclohexene-1-carboxylate has a molecular weight of 214.22 g/mol, XLogP of 0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-3-acetyloxy-4-hydroxycyclohexene-1-carboxylate is sourced from PubChem (CID 170989121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).