(4S,6E,9R,10S,12E)-9,10,18-trihydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

C19H21IO7 — CID 59466968

IUPAC(4S,6E,9R,10S,12E)-9,10,18-trihydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@@H](O)C(=O)/C(I)=C\C[C@H](C)OC2=O
InChIInChI=1S/C19H21IO7/c1-10-6-7-13(20)17(23)18(24)14(21)5-3-4-11-8-12(26-2)9-15(22)16(11)19(25)27-10/h3-4,7-10,14,18,21-22,24H,5-6H2,1-2H3/b4-3+,13-7+/t10-,14-,18+/m0/s1
InChIKeyYOSUIVRXCGKYEX-PYIGCAHWSA-N
MW488.27 g/mol
LogP2.36
Rot. Bonds1

About (4S,6E,9R,10S,12E)-9,10,18-trihydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

(4S,6E,9R,10S,12E)-9,10,18-trihydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 59466968) has the molecular formula C19H21IO7 and a molecular weight of 488.27 g/mol. Its IUPAC name is (4S,6E,9R,10S,12E)-9,10,18-trihydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

Compound Name(4S,6E,9R,10S,12E)-9,10,18-trihydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID59466968
Molecular FormulaC19H21IO7
Molecular Weight488.27 g/mol
Exact Mass488.03
IUPAC Name(4S,6E,9R,10S,12E)-9,10,18-trihydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESCOc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@@H](O)C(=O)/C(I)=C\C[C@H](C)OC2=O
InChIInChI=1S/C19H21IO7/c1-10-6-7-13(20)17(23)18(24)14(21)5-3-4-11-8-12(26-2)9-15(22)16(11)19(25)27-10/h3-4,7-10,14,18,21-22,24H,5-6H2,1-2H3/b4-3+,13-7+/t10-,14-,18+/m0/s1
InChIKeyYOSUIVRXCGKYEX-PYIGCAHWSA-N
XLogP2.36
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.27
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (4S,6E,9R,10S,12E)-9,10,18-trihydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6E,9R,10S,12E)-9,10,18-trihydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The IUPAC name of (4S,6E,9R,10S,12E)-9,10,18-trihydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 59466968) is (4S,6E,9R,10S,12E)-9,10,18-trihydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.
What is the SMILES notation for (4S,6E,9R,10S,12E)-9,10,18-trihydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The canonical SMILES for (4S,6E,9R,10S,12E)-9,10,18-trihydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@@H](O)C(=O)/C(I)=C\C[C@H](C)OC2=O.
What is the InChIKey of (4S,6E,9R,10S,12E)-9,10,18-trihydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is YOSUIVRXCGKYEX-PYIGCAHWSA-N. The full InChI is InChI=1S/C19H21IO7/c1-10-6-7-13(20)17(23)18(24)14(21)5-3-4-11-8-12(26-2)9-15(22)16(11)19(25)27-10/h3-4,7-10,14,18,21-22,24H,5-6H2,1-2H3/b4-3+,13-7+/t10-,14-,18+/m0/s1.
What are the key properties of (4S,6E,9R,10S,12E)-9,10,18-trihydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
(4S,6E,9R,10S,12E)-9,10,18-trihydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 488.27 g/mol, XLogP of 2.36, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6E,9R,10S,12E)-9,10,18-trihydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 59466968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).