(1R,2S,4R,5R)-2-[(4-tert-butylphenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane

C18H26O4 — CID 67930831

IUPAC(1R,2S,4R,5R)-2-[(4-tert-butylphenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCO[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C18H26O4/c1-18(2,3)13-7-5-12(6-8-13)10-20-14-9-15(19-4)17-21-11-16(14)22-17/h5-8,14-17H,9-11H2,1-4H3/t14-,15+,16+,17+/m0/s1
InChIKeyZLUZMTBAOBIBPB-YLFCFFPRSA-N
MW306.40 g/mol
LogP3.03
Rot. Bonds4

About (1R,2S,4R,5R)-2-[(4-tert-butylphenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane

(1R,2S,4R,5R)-2-[(4-tert-butylphenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane (PubChem CID 67930831) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (1R,2S,4R,5R)-2-[(4-tert-butylphenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2S,4R,5R)-2-[(4-tert-butylphenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
PubChem CID67930831
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(1R,2S,4R,5R)-2-[(4-tert-butylphenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane
SMILESCO[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)[C@H]2CO[C@@H]1O2
InChIInChI=1S/C18H26O4/c1-18(2,3)13-7-5-12(6-8-13)10-20-14-9-15(19-4)17-21-11-16(14)22-17/h5-8,14-17H,9-11H2,1-4H3/t14-,15+,16+,17+/m0/s1
InChIKeyZLUZMTBAOBIBPB-YLFCFFPRSA-N
XLogP3.03
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.03
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)-2-[(4-tert-butylphenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane?
The IUPAC name of (1R,2S,4R,5R)-2-[(4-tert-butylphenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane (CID 67930831) is (1R,2S,4R,5R)-2-[(4-tert-butylphenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2S,4R,5R)-2-[(4-tert-butylphenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2S,4R,5R)-2-[(4-tert-butylphenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane is CO[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)[C@H]2CO[C@@H]1O2.
What is the InChIKey of (1R,2S,4R,5R)-2-[(4-tert-butylphenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane?
The InChIKey is ZLUZMTBAOBIBPB-YLFCFFPRSA-N. The full InChI is InChI=1S/C18H26O4/c1-18(2,3)13-7-5-12(6-8-13)10-20-14-9-15(19-4)17-21-11-16(14)22-17/h5-8,14-17H,9-11H2,1-4H3/t14-,15+,16+,17+/m0/s1.
What are the key properties of (1R,2S,4R,5R)-2-[(4-tert-butylphenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane?
(1R,2S,4R,5R)-2-[(4-tert-butylphenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane has a molecular weight of 306.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,5R)-2-[(4-tert-butylphenyl)methoxy]-4-methoxy-6,8-dioxabicyclo[3.2.1]octane is sourced from PubChem (CID 67930831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).