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

C21H24O7 — CID 162030077

IUPAC(4S,6Z,10S,12E)-10,18-dihydroxy-15-(3-hydroxyprop-1-ynyl)-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(C#CCO)ccc(O)c2C(=O)O1.O
InChIInChI=1S/C21H22O6.H2O/c1-14-5-2-7-16(23)13-17(24)8-3-9-18-15(6-4-12-22)10-11-19(25)20(18)21(26)27-14;/h2-3,7,9-11,14,17,22,24-25H,5,8,12-13H2,1H3;1H2/b7-2-,9-3+;/t14-,17-;/m0./s1
InChIKeyFCDAAXAZUORPLR-YIQNXUPYSA-N
MW388.42 g/mol
LogP1.14
Rot. Bonds

About (4S,6Z,10S,12E)-10,18-dihydroxy-15-(3-hydroxyprop-1-ynyl)-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-(3-hydroxyprop-1-ynyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate (PubChem CID 162030077) has the molecular formula C21H24O7 and a molecular weight of 388.42 g/mol. Its IUPAC name is (4S,6Z,10S,12E)-10,18-dihydroxy-15-(3-hydroxyprop-1-ynyl)-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-(3-hydroxyprop-1-ynyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate
PubChem CID162030077
Molecular FormulaC21H24O7
Molecular Weight388.42 g/mol
Exact Mass388.15
IUPAC Name(4S,6Z,10S,12E)-10,18-dihydroxy-15-(3-hydroxyprop-1-ynyl)-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(C#CCO)ccc(O)c2C(=O)O1.O
InChIInChI=1S/C21H22O6.H2O/c1-14-5-2-7-16(23)13-17(24)8-3-9-18-15(6-4-12-22)10-11-19(25)20(18)21(26)27-14;/h2-3,7,9-11,14,17,22,24-25H,5,8,12-13H2,1H3;1H2/b7-2-,9-3+;/t14-,17-;/m0./s1
InChIKeyFCDAAXAZUORPLR-YIQNXUPYSA-N
XLogP1.14
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,6Z,10S,12E)-10,18-dihydroxy-15-(3-hydroxyprop-1-ynyl)-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-(3-hydroxyprop-1-ynyl)-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-(3-hydroxyprop-1-ynyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate (CID 162030077) is (4S,6Z,10S,12E)-10,18-dihydroxy-15-(3-hydroxyprop-1-ynyl)-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-(3-hydroxyprop-1-ynyl)-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-(3-hydroxyprop-1-ynyl)-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(C#CCO)ccc(O)c2C(=O)O1.O.
What is the InChIKey of (4S,6Z,10S,12E)-10,18-dihydroxy-15-(3-hydroxyprop-1-ynyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate?
The InChIKey is FCDAAXAZUORPLR-YIQNXUPYSA-N. The full InChI is InChI=1S/C21H22O6.H2O/c1-14-5-2-7-16(23)13-17(24)8-3-9-18-15(6-4-12-22)10-11-19(25)20(18)21(26)27-14;/h2-3,7,9-11,14,17,22,24-25H,5,8,12-13H2,1H3;1H2/b7-2-,9-3+;/t14-,17-;/m0./s1.
What are the key properties of (4S,6Z,10S,12E)-10,18-dihydroxy-15-(3-hydroxyprop-1-ynyl)-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-(3-hydroxyprop-1-ynyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate has a molecular weight of 388.42 g/mol, XLogP of 1.14, 0 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-(3-hydroxyprop-1-ynyl)-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(18),6,12,14,16-pentaene-2,8-dione;hydrate is sourced from PubChem (CID 162030077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).