(1R,5S,6S,8R)-5-[(4S)-4-[(4-methoxyphenyl)methoxy]pentyl]-4,11-dioxatricyclo[6.2.1.01,6]undecane

C22H32O4 — CID 122395529

IUPAC(1R,5S,6S,8R)-5-[(4S)-4-[(4-methoxyphenyl)methoxy]pentyl]-4,11-dioxatricyclo[6.2.1.01,6]undecane
SMILESCOc1ccc(CO[C@@H](C)CCC[C@@H]2OCC[C@]34CC[C@H](C[C@@H]23)O4)cc1
InChIInChI=1S/C22H32O4/c1-16(25-15-17-6-8-18(23-2)9-7-17)4-3-5-21-20-14-19-10-11-22(20,26-19)12-13-24-21/h6-9,16,19-21H,3-5,10-15H2,1-2H3/t16-,19+,20-,21-,22+/m0/s1
InChIKeyOJJREYGTMQMDHW-WWOGRVQXSA-N
MW360.49 g/mol
LogP4.50
Rot. Bonds8

About (1R,5S,6S,8R)-5-[(4S)-4-[(4-methoxyphenyl)methoxy]pentyl]-4,11-dioxatricyclo[6.2.1.01,6]undecane

(1R,5S,6S,8R)-5-[(4S)-4-[(4-methoxyphenyl)methoxy]pentyl]-4,11-dioxatricyclo[6.2.1.01,6]undecane (PubChem CID 122395529) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (1R,5S,6S,8R)-5-[(4S)-4-[(4-methoxyphenyl)methoxy]pentyl]-4,11-dioxatricyclo[6.2.1.01,6]undecane.

Molecular Properties

Compound Name(1R,5S,6S,8R)-5-[(4S)-4-[(4-methoxyphenyl)methoxy]pentyl]-4,11-dioxatricyclo[6.2.1.01,6]undecane
PubChem CID122395529
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(1R,5S,6S,8R)-5-[(4S)-4-[(4-methoxyphenyl)methoxy]pentyl]-4,11-dioxatricyclo[6.2.1.01,6]undecane
SMILESCOc1ccc(CO[C@@H](C)CCC[C@@H]2OCC[C@]34CC[C@H](C[C@@H]23)O4)cc1
InChIInChI=1S/C22H32O4/c1-16(25-15-17-6-8-18(23-2)9-7-17)4-3-5-21-20-14-19-10-11-22(20,26-19)12-13-24-21/h6-9,16,19-21H,3-5,10-15H2,1-2H3/t16-,19+,20-,21-,22+/m0/s1
InChIKeyOJJREYGTMQMDHW-WWOGRVQXSA-N
XLogP4.50
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,5S,6S,8R)-5-[(4S)-4-[(4-methoxyphenyl)methoxy]pentyl]-4,11-dioxatricyclo[6.2.1.01,6]undecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,8R)-5-[(4S)-4-[(4-methoxyphenyl)methoxy]pentyl]-4,11-dioxatricyclo[6.2.1.01,6]undecane?
The IUPAC name of (1R,5S,6S,8R)-5-[(4S)-4-[(4-methoxyphenyl)methoxy]pentyl]-4,11-dioxatricyclo[6.2.1.01,6]undecane (CID 122395529) is (1R,5S,6S,8R)-5-[(4S)-4-[(4-methoxyphenyl)methoxy]pentyl]-4,11-dioxatricyclo[6.2.1.01,6]undecane.
What is the SMILES notation for (1R,5S,6S,8R)-5-[(4S)-4-[(4-methoxyphenyl)methoxy]pentyl]-4,11-dioxatricyclo[6.2.1.01,6]undecane?
The canonical SMILES for (1R,5S,6S,8R)-5-[(4S)-4-[(4-methoxyphenyl)methoxy]pentyl]-4,11-dioxatricyclo[6.2.1.01,6]undecane is COc1ccc(CO[C@@H](C)CCC[C@@H]2OCC[C@]34CC[C@H](C[C@@H]23)O4)cc1.
What is the InChIKey of (1R,5S,6S,8R)-5-[(4S)-4-[(4-methoxyphenyl)methoxy]pentyl]-4,11-dioxatricyclo[6.2.1.01,6]undecane?
The InChIKey is OJJREYGTMQMDHW-WWOGRVQXSA-N. The full InChI is InChI=1S/C22H32O4/c1-16(25-15-17-6-8-18(23-2)9-7-17)4-3-5-21-20-14-19-10-11-22(20,26-19)12-13-24-21/h6-9,16,19-21H,3-5,10-15H2,1-2H3/t16-,19+,20-,21-,22+/m0/s1.
What are the key properties of (1R,5S,6S,8R)-5-[(4S)-4-[(4-methoxyphenyl)methoxy]pentyl]-4,11-dioxatricyclo[6.2.1.01,6]undecane?
(1R,5S,6S,8R)-5-[(4S)-4-[(4-methoxyphenyl)methoxy]pentyl]-4,11-dioxatricyclo[6.2.1.01,6]undecane has a molecular weight of 360.49 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,8R)-5-[(4S)-4-[(4-methoxyphenyl)methoxy]pentyl]-4,11-dioxatricyclo[6.2.1.01,6]undecane is sourced from PubChem (CID 122395529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).