(1R,2S,4R,5R)-4-methoxy-2-phenylmethoxy-5-propan-2-yl-6,8-dioxabicyclo[3.2.1]octane

C17H24O4 — CID 139054933

IUPAC(1R,2S,4R,5R)-4-methoxy-2-phenylmethoxy-5-propan-2-yl-6,8-dioxabicyclo[3.2.1]octane
SMILESCO[C@@H]1C[C@H](OCc2ccccc2)[C@H]2CO[C@]1(C(C)C)O2
InChIInChI=1S/C17H24O4/c1-12(2)17-16(18-3)9-14(15(21-17)11-20-17)19-10-13-7-5-4-6-8-13/h4-8,12,14-16H,9-11H2,1-3H3/t14-,15+,16+,17+/m0/s1
InChIKeyJKVWHXMIQQJQFT-YLFCFFPRSA-N
MW292.37 g/mol
LogP2.76
Rot. Bonds5

About (1R,2S,4R,5R)-4-methoxy-2-phenylmethoxy-5-propan-2-yl-6,8-dioxabicyclo[3.2.1]octane

(1R,2S,4R,5R)-4-methoxy-2-phenylmethoxy-5-propan-2-yl-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 139054933) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is (1R,2S,4R,5R)-4-methoxy-2-phenylmethoxy-5-propan-2-yl-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,4R,5R)-4-methoxy-2-phenylmethoxy-5-propan-2-yl-6,8-dioxabicyclo[3.2.1]octane
PubChem CID139054933
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Name(1R,2S,4R,5R)-4-methoxy-2-phenylmethoxy-5-propan-2-yl-6,8-dioxabicyclo[3.2.1]octane
SMILESCO[C@@H]1C[C@H](OCc2ccccc2)[C@H]2CO[C@]1(C(C)C)O2
InChIInChI=1S/C17H24O4/c1-12(2)17-16(18-3)9-14(15(21-17)11-20-17)19-10-13-7-5-4-6-8-13/h4-8,12,14-16H,9-11H2,1-3H3/t14-,15+,16+,17+/m0/s1
InChIKeyJKVWHXMIQQJQFT-YLFCFFPRSA-N
XLogP2.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,5R)-4-methoxy-2-phenylmethoxy-5-propan-2-yl-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,4R,5R)-4-methoxy-2-phenylmethoxy-5-propan-2-yl-6,8-dioxabicyclo[3.2.1]octane (CID 139054933) is (1R,2S,4R,5R)-4-methoxy-2-phenylmethoxy-5-propan-2-yl-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,4R,5R)-4-methoxy-2-phenylmethoxy-5-propan-2-yl-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,4R,5R)-4-methoxy-2-phenylmethoxy-5-propan-2-yl-6,8-dioxabicyclo[3.2.1]octane is CO[C@@H]1C[C@H](OCc2ccccc2)[C@H]2CO[C@]1(C(C)C)O2.
What is the InChIKey of (1R,2S,4R,5R)-4-methoxy-2-phenylmethoxy-5-propan-2-yl-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is JKVWHXMIQQJQFT-YLFCFFPRSA-N. The full InChI is InChI=1S/C17H24O4/c1-12(2)17-16(18-3)9-14(15(21-17)11-20-17)19-10-13-7-5-4-6-8-13/h4-8,12,14-16H,9-11H2,1-3H3/t14-,15+,16+,17+/m0/s1.
What are the key properties of (1R,2S,4R,5R)-4-methoxy-2-phenylmethoxy-5-propan-2-yl-6,8-dioxabicyclo[3.2.1]octane?
(1R,2S,4R,5R)-4-methoxy-2-phenylmethoxy-5-propan-2-yl-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 292.37 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R)-4-methoxy-2-phenylmethoxy-5-propan-2-yl-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 139054933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).