(1R,5S,6S,8R,10R)-9,9-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol

C24H35NO4 — CID 124972359

IUPAC(1R,5S,6S,8R,10R)-9,9-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol
SMILESCC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OCCN5CCOCC5)cc4)OCC[C@@]3(C2)[C@@H]1O
InChIInChI=1S/C24H35NO4/c1-23(2)18-15-20-21(29-11-7-24(20,16-18)22(23)26)17-3-5-19(6-4-17)28-14-10-25-8-12-27-13-9-25/h3-6,18,20-22,26H,7-16H2,1-2H3/t18-,20-,21-,22-,24+/m1/s1
InChIKeyKCNAAAKUQFBWFH-XZDYGSCQSA-N
MW401.55 g/mol
LogP3.27
Rot. Bonds5

About (1R,5S,6S,8R,10R)-9,9-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol

(1R,5S,6S,8R,10R)-9,9-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol (PubChem CID 124972359) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is (1R,5S,6S,8R,10R)-9,9-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol.

Molecular Properties

Compound Name(1R,5S,6S,8R,10R)-9,9-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol
PubChem CID124972359
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name(1R,5S,6S,8R,10R)-9,9-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol
SMILESCC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OCCN5CCOCC5)cc4)OCC[C@@]3(C2)[C@@H]1O
InChIInChI=1S/C24H35NO4/c1-23(2)18-15-20-21(29-11-7-24(20,16-18)22(23)26)17-3-5-19(6-4-17)28-14-10-25-8-12-27-13-9-25/h3-6,18,20-22,26H,7-16H2,1-2H3/t18-,20-,21-,22-,24+/m1/s1
InChIKeyKCNAAAKUQFBWFH-XZDYGSCQSA-N
XLogP3.27
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,5S,6S,8R,10R)-9,9-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S,8R,10R)-9,9-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol?
The IUPAC name of (1R,5S,6S,8R,10R)-9,9-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol (CID 124972359) is (1R,5S,6S,8R,10R)-9,9-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol.
What is the SMILES notation for (1R,5S,6S,8R,10R)-9,9-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol?
The canonical SMILES for (1R,5S,6S,8R,10R)-9,9-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol is CC1(C)[C@@H]2C[C@@H]3[C@@H](c4ccc(OCCN5CCOCC5)cc4)OCC[C@@]3(C2)[C@@H]1O.
What is the InChIKey of (1R,5S,6S,8R,10R)-9,9-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol?
The InChIKey is KCNAAAKUQFBWFH-XZDYGSCQSA-N. The full InChI is InChI=1S/C24H35NO4/c1-23(2)18-15-20-21(29-11-7-24(20,16-18)22(23)26)17-3-5-19(6-4-17)28-14-10-25-8-12-27-13-9-25/h3-6,18,20-22,26H,7-16H2,1-2H3/t18-,20-,21-,22-,24+/m1/s1.
What are the key properties of (1R,5S,6S,8R,10R)-9,9-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol?
(1R,5S,6S,8R,10R)-9,9-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol has a molecular weight of 401.55 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S,8R,10R)-9,9-dimethyl-5-[4-(2-morpholin-4-ylethoxy)phenyl]-4-oxatricyclo[6.2.1.01,6]undecan-10-ol is sourced from PubChem (CID 124972359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).