methyl (1S,2R,3S,5S)-2-butoxy-3-(butoxymethyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylate

C16H28O5 — CID 176832395

IUPACmethyl (1S,2R,3S,5S)-2-butoxy-3-(butoxymethyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCCCOC[C@@]1(C(=O)OC)C[C@@H]2O[C@@H]2[C@@H]1OCCCC
InChIInChI=1S/C16H28O5/c1-4-6-8-19-11-16(15(17)18-3)10-12-13(21-12)14(16)20-9-7-5-2/h12-14H,4-11H2,1-3H3/t12-,13-,14-,16-/m0/s1
InChIKeyCMVWZZZMGZVNJP-YXWQFLTLSA-N
MW300.39 g/mol
LogP2.32
Rot. Bonds10

About methyl (1S,2R,3S,5S)-2-butoxy-3-(butoxymethyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylate

methyl (1S,2R,3S,5S)-2-butoxy-3-(butoxymethyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 176832395) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is methyl (1S,2R,3S,5S)-2-butoxy-3-(butoxymethyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3S,5S)-2-butoxy-3-(butoxymethyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID176832395
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Namemethyl (1S,2R,3S,5S)-2-butoxy-3-(butoxymethyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCCCOC[C@@]1(C(=O)OC)C[C@@H]2O[C@@H]2[C@@H]1OCCCC
InChIInChI=1S/C16H28O5/c1-4-6-8-19-11-16(15(17)18-3)10-12-13(21-12)14(16)20-9-7-5-2/h12-14H,4-11H2,1-3H3/t12-,13-,14-,16-/m0/s1
InChIKeyCMVWZZZMGZVNJP-YXWQFLTLSA-N
XLogP2.32
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3S,5S)-2-butoxy-3-(butoxymethyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of methyl (1S,2R,3S,5S)-2-butoxy-3-(butoxymethyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylate (CID 176832395) is methyl (1S,2R,3S,5S)-2-butoxy-3-(butoxymethyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for methyl (1S,2R,3S,5S)-2-butoxy-3-(butoxymethyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for methyl (1S,2R,3S,5S)-2-butoxy-3-(butoxymethyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylate is CCCCOC[C@@]1(C(=O)OC)C[C@@H]2O[C@@H]2[C@@H]1OCCCC.
What is the InChIKey of methyl (1S,2R,3S,5S)-2-butoxy-3-(butoxymethyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is CMVWZZZMGZVNJP-YXWQFLTLSA-N. The full InChI is InChI=1S/C16H28O5/c1-4-6-8-19-11-16(15(17)18-3)10-12-13(21-12)14(16)20-9-7-5-2/h12-14H,4-11H2,1-3H3/t12-,13-,14-,16-/m0/s1.
What are the key properties of methyl (1S,2R,3S,5S)-2-butoxy-3-(butoxymethyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylate?
methyl (1S,2R,3S,5S)-2-butoxy-3-(butoxymethyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 300.39 g/mol, XLogP of 2.32, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3S,5S)-2-butoxy-3-(butoxymethyl)-6-oxabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 176832395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).