(16S,18R,19S,20R)-17-oxahexacyclo[12.9.0.02,7.08,13.015,21.016,18]tricosa-1(14),3,5,8,10,12,15(21),22-octaene-19,20-diol

C22H18O3 — CID 165363876

IUPAC(16S,18R,19S,20R)-17-oxahexacyclo[12.9.0.02,7.08,13.015,21.016,18]tricosa-1(14),3,5,8,10,12,15(21),22-octaene-19,20-diol
SMILESO[C@@H]1[C@H]2O[C@H]2c2c(ccc3c2-c2ccccc2C2C=CC=CC32)[C@H]1O
InChIInChI=1S/C22H18O3/c23-19-16-10-9-15-13-7-2-1-5-11(13)12-6-3-4-8-14(12)17(15)18(16)21-22(25-21)20(19)24/h1-11,13,19-24H/t11?,13?,19-,20+,21+,22-/m1/s1
InChIKeyVOYSBLXNXXZINO-DOSBOIGKSA-N
MW330.38 g/mol
LogP3.51
Rot. Bonds

About (16S,18R,19S,20R)-17-oxahexacyclo[12.9.0.02,7.08,13.015,21.016,18]tricosa-1(14),3,5,8,10,12,15(21),22-octaene-19,20-diol

(16S,18R,19S,20R)-17-oxahexacyclo[12.9.0.02,7.08,13.015,21.016,18]tricosa-1(14),3,5,8,10,12,15(21),22-octaene-19,20-diol (PubChem CID 165363876) has the molecular formula C22H18O3 and a molecular weight of 330.38 g/mol. Its IUPAC name is (16S,18R,19S,20R)-17-oxahexacyclo[12.9.0.02,7.08,13.015,21.016,18]tricosa-1(14),3,5,8,10,12,15(21),22-octaene-19,20-diol.

Molecular Properties

Compound Name(16S,18R,19S,20R)-17-oxahexacyclo[12.9.0.02,7.08,13.015,21.016,18]tricosa-1(14),3,5,8,10,12,15(21),22-octaene-19,20-diol
PubChem CID165363876
Molecular FormulaC22H18O3
Molecular Weight330.38 g/mol
Exact Mass330.13
IUPAC Name(16S,18R,19S,20R)-17-oxahexacyclo[12.9.0.02,7.08,13.015,21.016,18]tricosa-1(14),3,5,8,10,12,15(21),22-octaene-19,20-diol
SMILESO[C@@H]1[C@H]2O[C@H]2c2c(ccc3c2-c2ccccc2C2C=CC=CC32)[C@H]1O
InChIInChI=1S/C22H18O3/c23-19-16-10-9-15-13-7-2-1-5-11(13)12-6-3-4-8-14(12)17(15)18(16)21-22(25-21)20(19)24/h1-11,13,19-24H/t11?,13?,19-,20+,21+,22-/m1/s1
InChIKeyVOYSBLXNXXZINO-DOSBOIGKSA-N
XLogP3.51
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (16S,18R,19S,20R)-17-oxahexacyclo[12.9.0.02,7.08,13.015,21.016,18]tricosa-1(14),3,5,8,10,12,15(21),22-octaene-19,20-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16S,18R,19S,20R)-17-oxahexacyclo[12.9.0.02,7.08,13.015,21.016,18]tricosa-1(14),3,5,8,10,12,15(21),22-octaene-19,20-diol?
The IUPAC name of (16S,18R,19S,20R)-17-oxahexacyclo[12.9.0.02,7.08,13.015,21.016,18]tricosa-1(14),3,5,8,10,12,15(21),22-octaene-19,20-diol (CID 165363876) is (16S,18R,19S,20R)-17-oxahexacyclo[12.9.0.02,7.08,13.015,21.016,18]tricosa-1(14),3,5,8,10,12,15(21),22-octaene-19,20-diol.
What is the SMILES notation for (16S,18R,19S,20R)-17-oxahexacyclo[12.9.0.02,7.08,13.015,21.016,18]tricosa-1(14),3,5,8,10,12,15(21),22-octaene-19,20-diol?
The canonical SMILES for (16S,18R,19S,20R)-17-oxahexacyclo[12.9.0.02,7.08,13.015,21.016,18]tricosa-1(14),3,5,8,10,12,15(21),22-octaene-19,20-diol is O[C@@H]1[C@H]2O[C@H]2c2c(ccc3c2-c2ccccc2C2C=CC=CC32)[C@H]1O.
What is the InChIKey of (16S,18R,19S,20R)-17-oxahexacyclo[12.9.0.02,7.08,13.015,21.016,18]tricosa-1(14),3,5,8,10,12,15(21),22-octaene-19,20-diol?
The InChIKey is VOYSBLXNXXZINO-DOSBOIGKSA-N. The full InChI is InChI=1S/C22H18O3/c23-19-16-10-9-15-13-7-2-1-5-11(13)12-6-3-4-8-14(12)17(15)18(16)21-22(25-21)20(19)24/h1-11,13,19-24H/t11?,13?,19-,20+,21+,22-/m1/s1.
What are the key properties of (16S,18R,19S,20R)-17-oxahexacyclo[12.9.0.02,7.08,13.015,21.016,18]tricosa-1(14),3,5,8,10,12,15(21),22-octaene-19,20-diol?
(16S,18R,19S,20R)-17-oxahexacyclo[12.9.0.02,7.08,13.015,21.016,18]tricosa-1(14),3,5,8,10,12,15(21),22-octaene-19,20-diol has a molecular weight of 330.38 g/mol, XLogP of 3.51, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (16S,18R,19S,20R)-17-oxahexacyclo[12.9.0.02,7.08,13.015,21.016,18]tricosa-1(14),3,5,8,10,12,15(21),22-octaene-19,20-diol is sourced from PubChem (CID 165363876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).