(4R,6E,10E)-16,18-dihydroxy-4-methyl-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione

C23H28O6 — CID 24824503

IUPAC(4R,6E,10E)-16,18-dihydroxy-4-methyl-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione
SMILESC[C@@H]1C/C=C/CC/C=C/C(=O)Cc2c(c(O)cc(O)c2C2CCCCO2)C(=O)O1
InChIInChI=1S/C23H28O6/c1-15-9-5-3-2-4-6-10-16(24)13-17-21(20-11-7-8-12-28-20)18(25)14-19(26)22(17)23(27)29-15/h3,5-6,10,14-15,20,25-26H,2,4,7-9,11-13H2,1H3/b5-3+,10-6+/t15-,20?/m1/s1
InChIKeyOUAZNYPIFDNWPI-DCFUSZHKSA-N
MW400.47 g/mol
LogP4.29
Rot. Bonds1

About (4R,6E,10E)-16,18-dihydroxy-4-methyl-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione

(4R,6E,10E)-16,18-dihydroxy-4-methyl-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione (PubChem CID 24824503) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is (4R,6E,10E)-16,18-dihydroxy-4-methyl-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione.

Molecular Properties

Compound Name(4R,6E,10E)-16,18-dihydroxy-4-methyl-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione
PubChem CID24824503
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name(4R,6E,10E)-16,18-dihydroxy-4-methyl-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione
SMILESC[C@@H]1C/C=C/CC/C=C/C(=O)Cc2c(c(O)cc(O)c2C2CCCCO2)C(=O)O1
InChIInChI=1S/C23H28O6/c1-15-9-5-3-2-4-6-10-16(24)13-17-21(20-11-7-8-12-28-20)18(25)14-19(26)22(17)23(27)29-15/h3,5-6,10,14-15,20,25-26H,2,4,7-9,11-13H2,1H3/b5-3+,10-6+/t15-,20?/m1/s1
InChIKeyOUAZNYPIFDNWPI-DCFUSZHKSA-N
XLogP4.29
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,6E,10E)-16,18-dihydroxy-4-methyl-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6E,10E)-16,18-dihydroxy-4-methyl-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione?
The IUPAC name of (4R,6E,10E)-16,18-dihydroxy-4-methyl-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione (CID 24824503) is (4R,6E,10E)-16,18-dihydroxy-4-methyl-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione.
What is the SMILES notation for (4R,6E,10E)-16,18-dihydroxy-4-methyl-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione?
The canonical SMILES for (4R,6E,10E)-16,18-dihydroxy-4-methyl-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione is C[C@@H]1C/C=C/CC/C=C/C(=O)Cc2c(c(O)cc(O)c2C2CCCCO2)C(=O)O1.
What is the InChIKey of (4R,6E,10E)-16,18-dihydroxy-4-methyl-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione?
The InChIKey is OUAZNYPIFDNWPI-DCFUSZHKSA-N. The full InChI is InChI=1S/C23H28O6/c1-15-9-5-3-2-4-6-10-16(24)13-17-21(20-11-7-8-12-28-20)18(25)14-19(26)22(17)23(27)29-15/h3,5-6,10,14-15,20,25-26H,2,4,7-9,11-13H2,1H3/b5-3+,10-6+/t15-,20?/m1/s1.
What are the key properties of (4R,6E,10E)-16,18-dihydroxy-4-methyl-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione?
(4R,6E,10E)-16,18-dihydroxy-4-methyl-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione has a molecular weight of 400.47 g/mol, XLogP of 4.29, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6E,10E)-16,18-dihydroxy-4-methyl-15-(oxan-2-yl)-3-oxabicyclo[12.4.0]octadeca-1(18),6,10,14,16-pentaene-2,12-dione is sourced from PubChem (CID 24824503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).