dimethyl 2-[(2R,3R)-3-hydroxybutan-2-yl]cyclopropane-1,1-dicarboxylate

C11H18O5 — CID 11708429

IUPACdimethyl 2-[(2R,3R)-3-hydroxybutan-2-yl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1[C@@H](C)[C@@H](C)O
InChIInChI=1S/C11H18O5/c1-6(7(2)12)8-5-11(8,9(13)15-3)10(14)16-4/h6-8,12H,5H2,1-4H3/t6-,7+,8?/m0/s1
InChIKeyRSDYQGKXXXZSLQ-KJFJCRTCSA-N
MW230.26 g/mol
LogP0.36
Rot. Bonds4

About dimethyl 2-[(2R,3R)-3-hydroxybutan-2-yl]cyclopropane-1,1-dicarboxylate

dimethyl 2-[(2R,3R)-3-hydroxybutan-2-yl]cyclopropane-1,1-dicarboxylate (PubChem CID 11708429) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is dimethyl 2-[(2R,3R)-3-hydroxybutan-2-yl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(2R,3R)-3-hydroxybutan-2-yl]cyclopropane-1,1-dicarboxylate
PubChem CID11708429
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namedimethyl 2-[(2R,3R)-3-hydroxybutan-2-yl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1[C@@H](C)[C@@H](C)O
InChIInChI=1S/C11H18O5/c1-6(7(2)12)8-5-11(8,9(13)15-3)10(14)16-4/h6-8,12H,5H2,1-4H3/t6-,7+,8?/m0/s1
InChIKeyRSDYQGKXXXZSLQ-KJFJCRTCSA-N
XLogP0.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 dimethyl 2-[(2R,3R)-3-hydroxybutan-2-yl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[(2R,3R)-3-hydroxybutan-2-yl]cyclopropane-1,1-dicarboxylate (CID 11708429) is dimethyl 2-[(2R,3R)-3-hydroxybutan-2-yl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(2R,3R)-3-hydroxybutan-2-yl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[(2R,3R)-3-hydroxybutan-2-yl]cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC1[C@@H](C)[C@@H](C)O.
What is the InChIKey of dimethyl 2-[(2R,3R)-3-hydroxybutan-2-yl]cyclopropane-1,1-dicarboxylate?
The InChIKey is RSDYQGKXXXZSLQ-KJFJCRTCSA-N. The full InChI is InChI=1S/C11H18O5/c1-6(7(2)12)8-5-11(8,9(13)15-3)10(14)16-4/h6-8,12H,5H2,1-4H3/t6-,7+,8?/m0/s1.
What are the key properties of dimethyl 2-[(2R,3R)-3-hydroxybutan-2-yl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-[(2R,3R)-3-hydroxybutan-2-yl]cyclopropane-1,1-dicarboxylate has a molecular weight of 230.26 g/mol, XLogP of 0.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(2R,3R)-3-hydroxybutan-2-yl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 11708429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).