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

C14H18O4 — CID 10955968

IUPAC(1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane
SMILESCO[C@@H]1O[C@H](COCc2ccccc2)C[C@H]2O[C@@H]12
InChIInChI=1S/C14H18O4/c1-15-14-13-12(18-13)7-11(17-14)9-16-8-10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3/t11-,12+,13+,14+/m0/s1
InChIKeyXFZYHAZELOODHL-REWJHTLYSA-N
MW250.29 g/mol
LogP1.73
Rot. Bonds5

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

(1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane (PubChem CID 10955968) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name(1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane
PubChem CID10955968
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane
SMILESCO[C@@H]1O[C@H](COCc2ccccc2)C[C@H]2O[C@@H]12
InChIInChI=1S/C14H18O4/c1-15-14-13-12(18-13)7-11(17-14)9-16-8-10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3/t11-,12+,13+,14+/m0/s1
InChIKeyXFZYHAZELOODHL-REWJHTLYSA-N
XLogP1.73
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(3S,5S)-2-methoxy-3-methyl-5-(phenylmethoxymethyl)oxolane
CID 71070891
(2S,3S,4S,6S)-2-methoxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11037694
[(1R,2S,4S,6R)-2-methoxy-3,7-dioxabicyclo[4.1.0]heptan-4-yl]methyl benzoate
CID 11242511
(1S,2S,3S,5R)-3-methyl-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 58620345
(2S,3S,6S)-2-methoxy-3-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-one
CID 11302737
(2S,5R)-2-methoxy-5-phenylmethoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane
CID 134832463
(2R,3S,4R,5R)-2-methoxy-3-methyl-4-phenylmethoxy-5-[(2S,5R)-5-(phenylmethoxymethyl)oxolan-2-yl]oxolane
CID 11269912
(3aR,4R,6S,7aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-ol
CID 11471925
(2R,3R,4R,6R)-2-(2-methoxyethoxy)-6-(phenylmethoxymethyl)oxane-3,4-diol
CID 101172024
(1S,2S,3R,5R)-3-[(4-methoxyphenyl)methoxy]-2-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 88524591
(3aS,4S,6R,6aS)-4-methoxy-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 22887291
(2S,3R,4S,6S)-2-methoxy-6-(methoxymethyl)-3,4-bis(phenylmethoxy)oxane
CID 70223626

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane?
The IUPAC name of (1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane (CID 10955968) is (1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane.
What is the SMILES notation for (1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane?
The canonical SMILES for (1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane is CO[C@@H]1O[C@H](COCc2ccccc2)C[C@H]2O[C@@H]12.
What is the InChIKey of (1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane?
The InChIKey is XFZYHAZELOODHL-REWJHTLYSA-N. The full InChI is InChI=1S/C14H18O4/c1-15-14-13-12(18-13)7-11(17-14)9-16-8-10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3/t11-,12+,13+,14+/m0/s1.
What are the key properties of (1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane?
(1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane has a molecular weight of 250.29 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,6R)-2-methoxy-4-(phenylmethoxymethyl)-3,7-dioxabicyclo[4.1.0]heptane is sourced from PubChem (CID 10955968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).