(6Z,10S,12E)-16-chloro-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

C17H17ClO5 — CID 58750053

IUPAC(6Z,10S,12E)-16-chloro-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESO=C1/C=C\CCOC(=O)c2c(O)cc(Cl)cc2/C=C/C[C@H](O)C1
InChIInChI=1S/C17H17ClO5/c18-12-8-11-4-3-6-14(20)10-13(19)5-1-2-7-23-17(22)16(11)15(21)9-12/h1,3-5,8-9,14,20-21H,2,6-7,10H2/b4-3+,5-1-/t14-/m0/s1
InChIKeyDUVQIIRLQVWJRU-MAPBXJMNSA-N
MW336.77 g/mol
LogP2.89
Rot. Bonds

About (6Z,10S,12E)-16-chloro-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione

(6Z,10S,12E)-16-chloro-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (PubChem CID 58750053) has the molecular formula C17H17ClO5 and a molecular weight of 336.77 g/mol. Its IUPAC name is (6Z,10S,12E)-16-chloro-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.

Molecular Properties

Compound Name(6Z,10S,12E)-16-chloro-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
PubChem CID58750053
Molecular FormulaC17H17ClO5
Molecular Weight336.77 g/mol
Exact Mass336.08
IUPAC Name(6Z,10S,12E)-16-chloro-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione
SMILESO=C1/C=C\CCOC(=O)c2c(O)cc(Cl)cc2/C=C/C[C@H](O)C1
InChIInChI=1S/C17H17ClO5/c18-12-8-11-4-3-6-14(20)10-13(19)5-1-2-7-23-17(22)16(11)15(21)9-12/h1,3-5,8-9,14,20-21H,2,6-7,10H2/b4-3+,5-1-/t14-/m0/s1
InChIKeyDUVQIIRLQVWJRU-MAPBXJMNSA-N
XLogP2.89
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6Z,10S,12E)-16-chloro-10,18-dihydroxy-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 (6Z,10S,12E)-16-chloro-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The IUPAC name of (6Z,10S,12E)-16-chloro-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione (CID 58750053) is (6Z,10S,12E)-16-chloro-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione.
What is the SMILES notation for (6Z,10S,12E)-16-chloro-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The canonical SMILES for (6Z,10S,12E)-16-chloro-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is O=C1/C=C\CCOC(=O)c2c(O)cc(Cl)cc2/C=C/C[C@H](O)C1.
What is the InChIKey of (6Z,10S,12E)-16-chloro-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
The InChIKey is DUVQIIRLQVWJRU-MAPBXJMNSA-N. The full InChI is InChI=1S/C17H17ClO5/c18-12-8-11-4-3-6-14(20)10-13(19)5-1-2-7-23-17(22)16(11)15(21)9-12/h1,3-5,8-9,14,20-21H,2,6-7,10H2/b4-3+,5-1-/t14-/m0/s1.
What are the key properties of (6Z,10S,12E)-16-chloro-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione?
(6Z,10S,12E)-16-chloro-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione has a molecular weight of 336.77 g/mol, XLogP of 2.89, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z,10S,12E)-16-chloro-10,18-dihydroxy-3-oxabicyclo[12.4.0]octadeca-1(14),6,12,15,17-pentaene-2,8-dione is sourced from PubChem (CID 58750053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).