[(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate

C14H16O5 — CID 11242511

IUPAC[(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate
SMILESCO[C@H]1O[C@H](COC(=O)c2ccccc2)C[C@H]2O[C@@H]12
InChIInChI=1S/C14H16O5/c1-16-14-12-11(19-12)7-10(18-14)8-17-13(15)9-5-3-2-4-6-9/h2-6,10-12,14H,7-8H2,1H3/t10-,11+,12+,14-/m0/s1
InChIKeyPWAYOYMSHBKQBG-SFTQSGBHSA-N
MW264.28 g/mol
LogP1.37
Rot. Bonds4

About [(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate

[(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate (PubChem CID 11242511) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is [(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate
PubChem CID11242511
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name[(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate
SMILESCO[C@H]1O[C@H](COC(=O)c2ccccc2)C[C@H]2O[C@@H]12
InChIInChI=1S/C14H16O5/c1-16-14-12-11(19-12)7-10(18-14)8-17-13(15)9-5-3-2-4-6-9/h2-6,10-12,14H,7-8H2,1H3/t10-,11+,12+,14-/m0/s1
InChIKeyPWAYOYMSHBKQBG-SFTQSGBHSA-N
XLogP1.37
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate with MolForge

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Related Compounds

[(2S,4R,5R)-4-benzoyloxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101010370
[(2S,4R,5S)-4-hydroxy-5-methoxyoxolan-2-yl]methyl 4-phenylbenzoate
CID 67760613
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869
[(2S,4R,5S)-4-hydroxy-5-(2-methoxyethoxy)oxolan-2-yl]methyl benzoate
CID 70223432
(1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane
CID 10955968
[(2S,4R,6S)-4-benzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 10339119
[(2R,3S,5S)-3-hydroxy-4,5-dimethoxyoxolan-2-yl]methyl benzoate
CID 70844005
[(2S,4S,5R,6R)-4,5-dibenzoyloxy-6-bromooxyoxan-2-yl]methyl benzoate
CID 67631238
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(2R,4S,6S)-4-chloro-6-phenyloxan-2-yl]methyl benzoate
CID 102148599
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate?
The IUPAC name of [(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate (CID 11242511) is [(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate.
What is the SMILES notation for [(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate?
The canonical SMILES for [(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate is CO[C@H]1O[C@H](COC(=O)c2ccccc2)C[C@H]2O[C@@H]12.
What is the InChIKey of [(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate?
The InChIKey is PWAYOYMSHBKQBG-SFTQSGBHSA-N. The full InChI is InChI=1S/C14H16O5/c1-16-14-12-11(19-12)7-10(18-14)8-17-13(15)9-5-3-2-4-6-9/h2-6,10-12,14H,7-8H2,1H3/t10-,11+,12+,14-/m0/s1.
What are the key properties of [(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate?
[(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate has a molecular weight of 264.28 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate is sourced from PubChem (CID 11242511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).