(1S,6S,8R,12S,14S,19R,22R)-20,21-dioxahexacyclo[10.8.2.01,6.08,19.08,22.014,19]docosan-22-ol

C20H30O3 — CID 129445496

IUPAC(1S,6S,8R,12S,14S,19R,22R)-20,21-dioxahexacyclo[10.8.2.01,6.08,19.08,22.014,19]docosan-22-ol
SMILESO[C@]12O[C@@]34CCCC[C@H]3C[C@@]13CCC[C@H]2C[C@@H]1CCCC[C@@]13O4
InChIInChI=1S/C20H30O3/c21-20-15-8-5-9-17(20)13-16-7-2-4-11-19(16,23-20)22-18(17)10-3-1-6-14(18)12-15/h14-16,21H,1-13H2/t14-,15-,16-,17+,18+,19-,20+/m0/s1
InChIKeyGMYSGDXPXKUMOX-NRVHICEFSA-N
MW318.46 g/mol
LogP4.13
Rot. Bonds

About (1S,6S,8R,12S,14S,19R,22R)-20,21-dioxahexacyclo[10.8.2.01,6.08,19.08,22.014,19]docosan-22-ol

(1S,6S,8R,12S,14S,19R,22R)-20,21-dioxahexacyclo[10.8.2.01,6.08,19.08,22.014,19]docosan-22-ol (PubChem CID 129445496) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,6S,8R,12S,14S,19R,22R)-20,21-dioxahexacyclo[10.8.2.01,6.08,19.08,22.014,19]docosan-22-ol.

Molecular Properties

Compound Name(1S,6S,8R,12S,14S,19R,22R)-20,21-dioxahexacyclo[10.8.2.01,6.08,19.08,22.014,19]docosan-22-ol
PubChem CID129445496
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,6S,8R,12S,14S,19R,22R)-20,21-dioxahexacyclo[10.8.2.01,6.08,19.08,22.014,19]docosan-22-ol
SMILESO[C@]12O[C@@]34CCCC[C@H]3C[C@@]13CCC[C@H]2C[C@@H]1CCCC[C@@]13O4
InChIInChI=1S/C20H30O3/c21-20-15-8-5-9-17(20)13-16-7-2-4-11-19(16,23-20)22-18(17)10-3-1-6-14(18)12-15/h14-16,21H,1-13H2/t14-,15-,16-,17+,18+,19-,20+/m0/s1
InChIKeyGMYSGDXPXKUMOX-NRVHICEFSA-N
XLogP4.13
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,6S,8R,12S,14S,19R,22R)-20,21-dioxahexacyclo[10.8.2.01,6.08,19.08,22.014,19]docosan-22-ol with MolForge

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Related Compounds

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CID 98064522
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CID 4694469
(2S,3aR,7aR)-2-methyl-1,2,3,4,5,6,7,7a-octahydroinden-3a-ol
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Frequently Asked Questions

What is the IUPAC name of (1S,6S,8R,12S,14S,19R,22R)-20,21-dioxahexacyclo[10.8.2.01,6.08,19.08,22.014,19]docosan-22-ol?
The IUPAC name of (1S,6S,8R,12S,14S,19R,22R)-20,21-dioxahexacyclo[10.8.2.01,6.08,19.08,22.014,19]docosan-22-ol (CID 129445496) is (1S,6S,8R,12S,14S,19R,22R)-20,21-dioxahexacyclo[10.8.2.01,6.08,19.08,22.014,19]docosan-22-ol.
What is the SMILES notation for (1S,6S,8R,12S,14S,19R,22R)-20,21-dioxahexacyclo[10.8.2.01,6.08,19.08,22.014,19]docosan-22-ol?
The canonical SMILES for (1S,6S,8R,12S,14S,19R,22R)-20,21-dioxahexacyclo[10.8.2.01,6.08,19.08,22.014,19]docosan-22-ol is O[C@]12O[C@@]34CCCC[C@H]3C[C@@]13CCC[C@H]2C[C@@H]1CCCC[C@@]13O4.
What is the InChIKey of (1S,6S,8R,12S,14S,19R,22R)-20,21-dioxahexacyclo[10.8.2.01,6.08,19.08,22.014,19]docosan-22-ol?
The InChIKey is GMYSGDXPXKUMOX-NRVHICEFSA-N. The full InChI is InChI=1S/C20H30O3/c21-20-15-8-5-9-17(20)13-16-7-2-4-11-19(16,23-20)22-18(17)10-3-1-6-14(18)12-15/h14-16,21H,1-13H2/t14-,15-,16-,17+,18+,19-,20+/m0/s1.
What are the key properties of (1S,6S,8R,12S,14S,19R,22R)-20,21-dioxahexacyclo[10.8.2.01,6.08,19.08,22.014,19]docosan-22-ol?
(1S,6S,8R,12S,14S,19R,22R)-20,21-dioxahexacyclo[10.8.2.01,6.08,19.08,22.014,19]docosan-22-ol has a molecular weight of 318.46 g/mol, XLogP of 4.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8R,12S,14S,19R,22R)-20,21-dioxahexacyclo[10.8.2.01,6.08,19.08,22.014,19]docosan-22-ol is sourced from PubChem (CID 129445496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).