(4S,6Z,10S,12E)-10,18-dihydroxy-15-(4-hydroxybutyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate

C22H30O7 — CID 162238657

IUPAC(4S,6Z,10S,12E)-10,18-dihydroxy-15-(4-hydroxybutyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate
SMILESC[C@H]1C/C=C\C(=O)C[C@@H](O)C/C=C/c2c(CCCCO)ccc(O)c2C(=O)O1.O
InChIInChI=1S/C22H28O6.H2O/c1-15-6-4-8-17(24)14-18(25)9-5-10-19-16(7-2-3-13-23)11-12-20(26)21(19)22(27)28-15;/h4-5,8,10-12,15,18,23,25-26H,2-3,6-7,9,13-14H2,1H3;1H2/b8-4-,10-5+;/t15-,18-;/m0./s1
InChIKeyYODJPTNOZNXPNG-ONUVXCKMSA-N
MW406.48 g/mol
LogP2.11
Rot. Bonds4

About (4S,6Z,10S,12E)-10,18-dihydroxy-15-(4-hydroxybutyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate

(4S,6Z,10S,12E)-10,18-dihydroxy-15-(4-hydroxybutyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate (PubChem CID 162238657) has the molecular formula C22H30O7 and a molecular weight of 406.48 g/mol. Its IUPAC name is (4S,6Z,10S,12E)-10,18-dihydroxy-15-(4-hydroxybutyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate.

Molecular Properties

Compound Name(4S,6Z,10S,12E)-10,18-dihydroxy-15-(4-hydroxybutyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate
PubChem CID162238657
Molecular FormulaC22H30O7
Molecular Weight406.48 g/mol
Exact Mass406.20
IUPAC Name(4S,6Z,10S,12E)-10,18-dihydroxy-15-(4-hydroxybutyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate
SMILESC[C@H]1C/C=C\C(=O)C[C@@H](O)C/C=C/c2c(CCCCO)ccc(O)c2C(=O)O1.O
InChIInChI=1S/C22H28O6.H2O/c1-15-6-4-8-17(24)14-18(25)9-5-10-19-16(7-2-3-13-23)11-12-20(26)21(19)22(27)28-15;/h4-5,8,10-12,15,18,23,25-26H,2-3,6-7,9,13-14H2,1H3;1H2/b8-4-,10-5+;/t15-,18-;/m0./s1
InChIKeyYODJPTNOZNXPNG-ONUVXCKMSA-N
XLogP2.11
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,6Z,10S,12E)-10,18-dihydroxy-15-(4-hydroxybutyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6Z,10S,12E)-10,18-dihydroxy-15-(4-hydroxybutyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate?
The IUPAC name of (4S,6Z,10S,12E)-10,18-dihydroxy-15-(4-hydroxybutyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate (CID 162238657) is (4S,6Z,10S,12E)-10,18-dihydroxy-15-(4-hydroxybutyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate.
What is the SMILES notation for (4S,6Z,10S,12E)-10,18-dihydroxy-15-(4-hydroxybutyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate?
The canonical SMILES for (4S,6Z,10S,12E)-10,18-dihydroxy-15-(4-hydroxybutyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate is C[C@H]1C/C=C\C(=O)C[C@@H](O)C/C=C/c2c(CCCCO)ccc(O)c2C(=O)O1.O.
What is the InChIKey of (4S,6Z,10S,12E)-10,18-dihydroxy-15-(4-hydroxybutyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate?
The InChIKey is YODJPTNOZNXPNG-ONUVXCKMSA-N. The full InChI is InChI=1S/C22H28O6.H2O/c1-15-6-4-8-17(24)14-18(25)9-5-10-19-16(7-2-3-13-23)11-12-20(26)21(19)22(27)28-15;/h4-5,8,10-12,15,18,23,25-26H,2-3,6-7,9,13-14H2,1H3;1H2/b8-4-,10-5+;/t15-,18-;/m0./s1.
What are the key properties of (4S,6Z,10S,12E)-10,18-dihydroxy-15-(4-hydroxybutyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate?
(4S,6Z,10S,12E)-10,18-dihydroxy-15-(4-hydroxybutyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate has a molecular weight of 406.48 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6Z,10S,12E)-10,18-dihydroxy-15-(4-hydroxybutyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate is sourced from PubChem (CID 162238657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).