2-benzoyloxyethyl (1R,3S,6S)-3,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

C18H22O5 — CID 40543654

IUPAC2-benzoyloxyethyl (1R,3S,6S)-3,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC[C@]1(C(=O)OCCOC(=O)c2ccccc2)CC[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C18H22O5/c1-17(8-9-18(2)14(12-17)23-18)16(20)22-11-10-21-15(19)13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3/t14-,17+,18+/m1/s1
InChIKeyBZWBYIYAILBAGK-JLSDUUJJSA-N
MW318.37 g/mol
LogP2.73
Rot. Bonds5

About 2-benzoyloxyethyl (1R,3S,6S)-3,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate

2-benzoyloxyethyl (1R,3S,6S)-3,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 40543654) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-benzoyloxyethyl (1R,3S,6S)-3,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name2-benzoyloxyethyl (1R,3S,6S)-3,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID40543654
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name2-benzoyloxyethyl (1R,3S,6S)-3,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESC[C@]1(C(=O)OCCOC(=O)c2ccccc2)CC[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C18H22O5/c1-17(8-9-18(2)14(12-17)23-18)16(20)22-11-10-21-15(19)13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3/t14-,17+,18+/m1/s1
InChIKeyBZWBYIYAILBAGK-JLSDUUJJSA-N
XLogP2.73
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.73
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'}

Analyze 2-benzoyloxyethyl (1R,3S,6S)-3,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

2-(2,2-dimethylcyclopropyl)oxyethyl benzoate;ethane
CID 155714321
2-benzoyloxyethyl benzoate;ethene
CID 67969171
azane;2-methoxyethyl benzoate
CID 174560204
(1-methylcyclopropyl)methyl benzoate
CID 10465127
3-[difluoro(methyl)silyl]propyl benzoate
CID 174136195
2-(4-benzoylbenzoyl)oxyethyl 4-benzoylbenzoate
CID 20532950
4-O-[2-[2-[4-[2-(2-benzoyloxyethoxy)ethoxycarbonyl]benzoyl]oxyethoxy]ethyl] 1-O-[2-(2-benzoyloxyethoxy)ethyl] benzene-1,4-dicarboxylate
CID 140775002
2-(3,3-dimethylbut-1-en-2-yloxy)ethyl benzoate
CID 102460321
2-(oxiran-2-ylmethoxy)ethyl benzoate
CID 13013250
(1-methylcyclopropyl) benzoate
CID 14416714
2-benzoyloxyethyl 2-benzoylbenzoate
CID 2456527
propyl acetate;propyl benzoate
CID 123140515

Frequently Asked Questions

What is the IUPAC name of 2-benzoyloxyethyl (1R,3S,6S)-3,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 2-benzoyloxyethyl (1R,3S,6S)-3,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 40543654) is 2-benzoyloxyethyl (1R,3S,6S)-3,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 2-benzoyloxyethyl (1R,3S,6S)-3,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 2-benzoyloxyethyl (1R,3S,6S)-3,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is C[C@]1(C(=O)OCCOC(=O)c2ccccc2)CC[C@]2(C)O[C@@H]2C1.
What is the InChIKey of 2-benzoyloxyethyl (1R,3S,6S)-3,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is BZWBYIYAILBAGK-JLSDUUJJSA-N. The full InChI is InChI=1S/C18H22O5/c1-17(8-9-18(2)14(12-17)23-18)16(20)22-11-10-21-15(19)13-6-4-3-5-7-13/h3-7,14H,8-12H2,1-2H3/t14-,17+,18+/m1/s1.
What are the key properties of 2-benzoyloxyethyl (1R,3S,6S)-3,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate?
2-benzoyloxyethyl (1R,3S,6S)-3,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyloxyethyl (1R,3S,6S)-3,6-dimethyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 40543654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).