(1S,6R,8S,11R,13S,18S,21S)-19,20-dioxahexacyclo[9.8.2.01,6.08,18.08,21.013,18]henicosan-21-ol

C19H28O3 — CID 98064522

IUPAC(1S,6R,8S,11R,13S,18S,21S)-19,20-dioxahexacyclo[9.8.2.01,6.08,18.08,21.013,18]henicosan-21-ol
SMILESO[C@@]12O[C@@]34CCCC[C@@H]3C[C@]13CC[C@@H]2C[C@@H]1CCCC[C@]13O4
InChIInChI=1S/C19H28O3/c20-19-14-7-10-16(19)12-15-6-2-4-9-18(15,22-19)21-17(16)8-3-1-5-13(17)11-14/h13-15,20H,1-12H2/t13-,14+,15+,16-,17-,18-,19-/m0/s1
InChIKeyNYWUQKFITQFOEY-WHZXTZRYSA-N
MW304.43 g/mol
LogP3.74
Rot. Bonds

About (1S,6R,8S,11R,13S,18S,21S)-19,20-dioxahexacyclo[9.8.2.01,6.08,18.08,21.013,18]henicosan-21-ol

(1S,6R,8S,11R,13S,18S,21S)-19,20-dioxahexacyclo[9.8.2.01,6.08,18.08,21.013,18]henicosan-21-ol (PubChem CID 98064522) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is (1S,6R,8S,11R,13S,18S,21S)-19,20-dioxahexacyclo[9.8.2.01,6.08,18.08,21.013,18]henicosan-21-ol.

Molecular Properties

Compound Name(1S,6R,8S,11R,13S,18S,21S)-19,20-dioxahexacyclo[9.8.2.01,6.08,18.08,21.013,18]henicosan-21-ol
PubChem CID98064522
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name(1S,6R,8S,11R,13S,18S,21S)-19,20-dioxahexacyclo[9.8.2.01,6.08,18.08,21.013,18]henicosan-21-ol
SMILESO[C@@]12O[C@@]34CCCC[C@@H]3C[C@]13CC[C@@H]2C[C@@H]1CCCC[C@]13O4
InChIInChI=1S/C19H28O3/c20-19-14-7-10-16(19)12-15-6-2-4-9-18(15,22-19)21-17(16)8-3-1-5-13(17)11-14/h13-15,20H,1-12H2/t13-,14+,15+,16-,17-,18-,19-/m0/s1
InChIKeyNYWUQKFITQFOEY-WHZXTZRYSA-N
XLogP3.74
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,6R,8S,11R,13S,18S,21S)-19,20-dioxahexacyclo[9.8.2.01,6.08,18.08,21.013,18]henicosan-21-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,8S,11R,13S,18S,21S)-19,20-dioxahexacyclo[9.8.2.01,6.08,18.08,21.013,18]henicosan-21-ol?
The IUPAC name of (1S,6R,8S,11R,13S,18S,21S)-19,20-dioxahexacyclo[9.8.2.01,6.08,18.08,21.013,18]henicosan-21-ol (CID 98064522) is (1S,6R,8S,11R,13S,18S,21S)-19,20-dioxahexacyclo[9.8.2.01,6.08,18.08,21.013,18]henicosan-21-ol.
What is the SMILES notation for (1S,6R,8S,11R,13S,18S,21S)-19,20-dioxahexacyclo[9.8.2.01,6.08,18.08,21.013,18]henicosan-21-ol?
The canonical SMILES for (1S,6R,8S,11R,13S,18S,21S)-19,20-dioxahexacyclo[9.8.2.01,6.08,18.08,21.013,18]henicosan-21-ol is O[C@@]12O[C@@]34CCCC[C@@H]3C[C@]13CC[C@@H]2C[C@@H]1CCCC[C@]13O4.
What is the InChIKey of (1S,6R,8S,11R,13S,18S,21S)-19,20-dioxahexacyclo[9.8.2.01,6.08,18.08,21.013,18]henicosan-21-ol?
The InChIKey is NYWUQKFITQFOEY-WHZXTZRYSA-N. The full InChI is InChI=1S/C19H28O3/c20-19-14-7-10-16(19)12-15-6-2-4-9-18(15,22-19)21-17(16)8-3-1-5-13(17)11-14/h13-15,20H,1-12H2/t13-,14+,15+,16-,17-,18-,19-/m0/s1.
What are the key properties of (1S,6R,8S,11R,13S,18S,21S)-19,20-dioxahexacyclo[9.8.2.01,6.08,18.08,21.013,18]henicosan-21-ol?
(1S,6R,8S,11R,13S,18S,21S)-19,20-dioxahexacyclo[9.8.2.01,6.08,18.08,21.013,18]henicosan-21-ol has a molecular weight of 304.43 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,8S,11R,13S,18S,21S)-19,20-dioxahexacyclo[9.8.2.01,6.08,18.08,21.013,18]henicosan-21-ol is sourced from PubChem (CID 98064522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).