1-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-4,8-dimethylnonan-5-ol

C20H38O4 — CID 13247575

IUPAC1-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-4,8-dimethylnonan-5-ol
SMILESCC(C)CCC(O)C(C)CCC[C@]1(C)OC[C@]2(CCO)CC[C@H]1O2
InChIInChI=1S/C20H38O4/c1-15(2)7-8-17(22)16(3)6-5-10-19(4)18-9-11-20(24-18,12-13-21)14-23-19/h15-18,21-22H,5-14H2,1-4H3/t16?,17?,18-,19+,20-/m1/s1
InChIKeyMJERNKUXPGQCMF-ZCFHBRKKSA-N
MW342.52 g/mol
LogP3.68
Rot. Bonds10

About 1-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-4,8-dimethylnonan-5-ol

1-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-4,8-dimethylnonan-5-ol (PubChem CID 13247575) has the molecular formula C20H38O4 and a molecular weight of 342.52 g/mol. Its IUPAC name is 1-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-4,8-dimethylnonan-5-ol.

Molecular Properties

Compound Name1-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-4,8-dimethylnonan-5-ol
PubChem CID13247575
Molecular FormulaC20H38O4
Molecular Weight342.52 g/mol
Exact Mass342.28
IUPAC Name1-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-4,8-dimethylnonan-5-ol
SMILESCC(C)CCC(O)C(C)CCC[C@]1(C)OC[C@]2(CCO)CC[C@H]1O2
InChIInChI=1S/C20H38O4/c1-15(2)7-8-17(22)16(3)6-5-10-19(4)18-9-11-20(24-18,12-13-21)14-23-19/h15-18,21-22H,5-14H2,1-4H3/t16?,17?,18-,19+,20-/m1/s1
InChIKeyMJERNKUXPGQCMF-ZCFHBRKKSA-N
XLogP3.68
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-4,8-dimethylnonan-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-4,8-dimethylnonan-5-ol?
The IUPAC name of 1-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-4,8-dimethylnonan-5-ol (CID 13247575) is 1-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-4,8-dimethylnonan-5-ol.
What is the SMILES notation for 1-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-4,8-dimethylnonan-5-ol?
The canonical SMILES for 1-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-4,8-dimethylnonan-5-ol is CC(C)CCC(O)C(C)CCC[C@]1(C)OC[C@]2(CCO)CC[C@H]1O2.
What is the InChIKey of 1-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-4,8-dimethylnonan-5-ol?
The InChIKey is MJERNKUXPGQCMF-ZCFHBRKKSA-N. The full InChI is InChI=1S/C20H38O4/c1-15(2)7-8-17(22)16(3)6-5-10-19(4)18-9-11-20(24-18,12-13-21)14-23-19/h15-18,21-22H,5-14H2,1-4H3/t16?,17?,18-,19+,20-/m1/s1.
What are the key properties of 1-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-4,8-dimethylnonan-5-ol?
1-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-4,8-dimethylnonan-5-ol has a molecular weight of 342.52 g/mol, XLogP of 3.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,5R)-5-(2-hydroxyethyl)-2-methyl-3,8-dioxabicyclo[3.2.1]octan-2-yl]-4,8-dimethylnonan-5-ol is sourced from PubChem (CID 13247575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).