(4S,6E,10E)-16,18-dihydroxy-4-(2-iodoethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione

C19H21IO5 — CID 163864150

IUPAC(4S,6E,10E)-16,18-dihydroxy-4-(2-iodoethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
SMILESO=C1/C=C/CC/C=C/C[C@@H](CCI)OC(=O)c2c(O)cc(O)cc2C1
InChIInChI=1S/C19H21IO5/c20-9-8-16-7-5-3-1-2-4-6-14(21)10-13-11-15(22)12-17(23)18(13)19(24)25-16/h3-6,11-12,16,22-23H,1-2,7-10H2/b5-3+,6-4+/t16-/m0/s1
InChIKeyPFDUUZJBHMEQBC-ZBBXFQFBSA-N
MW456.28 g/mol
LogP3.86
Rot. Bonds2

About (4S,6E,10E)-16,18-dihydroxy-4-(2-iodoethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione

(4S,6E,10E)-16,18-dihydroxy-4-(2-iodoethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione (PubChem CID 163864150) has the molecular formula C19H21IO5 and a molecular weight of 456.28 g/mol. Its IUPAC name is (4S,6E,10E)-16,18-dihydroxy-4-(2-iodoethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione.

Molecular Properties

Compound Name(4S,6E,10E)-16,18-dihydroxy-4-(2-iodoethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
PubChem CID163864150
Molecular FormulaC19H21IO5
Molecular Weight456.28 g/mol
Exact Mass456.04
IUPAC Name(4S,6E,10E)-16,18-dihydroxy-4-(2-iodoethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione
SMILESO=C1/C=C/CC/C=C/C[C@@H](CCI)OC(=O)c2c(O)cc(O)cc2C1
InChIInChI=1S/C19H21IO5/c20-9-8-16-7-5-3-1-2-4-6-14(21)10-13-11-15(22)12-17(23)18(13)19(24)25-16/h3-6,11-12,16,22-23H,1-2,7-10H2/b5-3+,6-4+/t16-/m0/s1
InChIKeyPFDUUZJBHMEQBC-ZBBXFQFBSA-N
XLogP3.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.28
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6E,10E)-16,18-dihydroxy-4-(2-iodoethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione?
The IUPAC name of (4S,6E,10E)-16,18-dihydroxy-4-(2-iodoethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione (CID 163864150) is (4S,6E,10E)-16,18-dihydroxy-4-(2-iodoethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione.
What is the SMILES notation for (4S,6E,10E)-16,18-dihydroxy-4-(2-iodoethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione?
The canonical SMILES for (4S,6E,10E)-16,18-dihydroxy-4-(2-iodoethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione is O=C1/C=C/CC/C=C/C[C@@H](CCI)OC(=O)c2c(O)cc(O)cc2C1.
What is the InChIKey of (4S,6E,10E)-16,18-dihydroxy-4-(2-iodoethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione?
The InChIKey is PFDUUZJBHMEQBC-ZBBXFQFBSA-N. The full InChI is InChI=1S/C19H21IO5/c20-9-8-16-7-5-3-1-2-4-6-14(21)10-13-11-15(22)12-17(23)18(13)19(24)25-16/h3-6,11-12,16,22-23H,1-2,7-10H2/b5-3+,6-4+/t16-/m0/s1.
What are the key properties of (4S,6E,10E)-16,18-dihydroxy-4-(2-iodoethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione?
(4S,6E,10E)-16,18-dihydroxy-4-(2-iodoethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione has a molecular weight of 456.28 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6E,10E)-16,18-dihydroxy-4-(2-iodoethyl)-3-oxabicyclo[12.4.0]octadeca-1(14),6,10,15,17-pentaene-2,12-dione is sourced from PubChem (CID 163864150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).