(1S,2R,4S,6R)-2-methyl-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane

C13H16O3 — CID 101187707

IUPAC(1S,2R,4S,6R)-2-methyl-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
SMILESC[C@H]1O[C@H](OCc2ccccc2)C[C@H]2O[C@@H]12
InChIInChI=1S/C13H16O3/c1-9-13-11(16-13)7-12(15-9)14-8-10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3/t9-,11-,12+,13+/m1/s1
InChIKeyWJCKWBCRQVJOIS-XEZLXBQYSA-N
MW220.27 g/mol
LogP2.11
Rot. Bonds3

About (1S,2R,4S,6R)-2-methyl-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane

(1S,2R,4S,6R)-2-methyl-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane (PubChem CID 101187707) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is (1S,2R,4S,6R)-2-methyl-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1S,2R,4S,6R)-2-methyl-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
PubChem CID101187707
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name(1S,2R,4S,6R)-2-methyl-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane
SMILESC[C@H]1O[C@H](OCc2ccccc2)C[C@H]2O[C@@H]12
InChIInChI=1S/C13H16O3/c1-9-13-11(16-13)7-12(15-9)14-8-10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3/t9-,11-,12+,13+/m1/s1
InChIKeyWJCKWBCRQVJOIS-XEZLXBQYSA-N
XLogP2.11
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,6R)-2-methyl-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane with MolForge

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Related Compounds

(2R,3S,4R,6S)-2-methyl-3,6-bis(phenylmethoxy)oxan-4-ol
CID 14466621
2-methyl-6-phenylmethoxyoxan-4-ol
CID 162749545
(1R,3S,4S,5R,7R)-3-methyl-4,7-bis(phenylmethoxy)-2,6-dioxabicyclo[3.1.1]heptane
CID 134936663
(1R,2R,3S,4S,5R,6S)-2,4-dimethyl-3-phenylmethoxy-8-oxabicyclo[3.2.1]octan-6-ol
CID 10869085
2-methyl-6-phenylmethoxyoxane
CID 85344658
(2S,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 11123271
(2R,3R,4R,5S,6S)-2-chloro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 102142905
(2R,4R)-2-fluoro-6-methyl-3,4,5-tris(phenylmethoxy)oxane
CID 59270262
(1R,2S,4R,5R,7S)-4-methoxy-7-methyl-2-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octane
CID 170851120
(1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 58620345
(5S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-ol
CID 126612131
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-6-oxabicyclo[3.1.0]hexane
CID 15567135

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6R)-2-methyl-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane?
The IUPAC name of (1S,2R,4S,6R)-2-methyl-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane (CID 101187707) is (1S,2R,4S,6R)-2-methyl-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1S,2R,4S,6R)-2-methyl-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane?
The canonical SMILES for (1S,2R,4S,6R)-2-methyl-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane is C[C@H]1O[C@H](OCc2ccccc2)C[C@H]2O[C@@H]12.
What is the InChIKey of (1S,2R,4S,6R)-2-methyl-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane?
The InChIKey is WJCKWBCRQVJOIS-XEZLXBQYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9-13-11(16-13)7-12(15-9)14-8-10-5-3-2-4-6-10/h2-6,9,11-13H,7-8H2,1H3/t9-,11-,12+,13+/m1/s1.
What are the key properties of (1S,2R,4S,6R)-2-methyl-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane?
(1S,2R,4S,6R)-2-methyl-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane has a molecular weight of 220.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6R)-2-methyl-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 101187707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).