(9E)-16-chloro-6,13,15-trihydroxy-5,6,10-trimethyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione

C18H21ClO6 — CID 24863018

IUPAC(9E)-16-chloro-6,13,15-trihydroxy-5,6,10-trimethyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione
SMILESC/C1=C\CCC(C)(O)C(C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
InChIInChI=1S/C18H21ClO6/c1-9-5-4-6-18(3,24)10(2)25-14(22)7-11-15(17(9)23)12(20)8-13(21)16(11)19/h5,8,10,20-21,24H,4,6-7H2,1-3H3/b9-5+
InChIKeyCKSXTSLBLCBNFG-WEVVVXLNSA-N
MW368.81 g/mol
LogP2.90
Rot. Bonds

About (9E)-16-chloro-6,13,15-trihydroxy-5,6,10-trimethyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione

(9E)-16-chloro-6,13,15-trihydroxy-5,6,10-trimethyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione (PubChem CID 24863018) has the molecular formula C18H21ClO6 and a molecular weight of 368.81 g/mol. Its IUPAC name is (9E)-16-chloro-6,13,15-trihydroxy-5,6,10-trimethyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione.

Molecular Properties

Compound Name(9E)-16-chloro-6,13,15-trihydroxy-5,6,10-trimethyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione
PubChem CID24863018
Molecular FormulaC18H21ClO6
Molecular Weight368.81 g/mol
Exact Mass368.10
IUPAC Name(9E)-16-chloro-6,13,15-trihydroxy-5,6,10-trimethyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione
SMILESC/C1=C\CCC(C)(O)C(C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
InChIInChI=1S/C18H21ClO6/c1-9-5-4-6-18(3,24)10(2)25-14(22)7-11-15(17(9)23)12(20)8-13(21)16(11)19/h5,8,10,20-21,24H,4,6-7H2,1-3H3/b9-5+
InChIKeyCKSXTSLBLCBNFG-WEVVVXLNSA-N
XLogP2.90
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.81
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (9E)-16-chloro-6,13,15-trihydroxy-5,6,10-trimethyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9E)-16-chloro-6,13,15-trihydroxy-5,6,10-trimethyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione?
The IUPAC name of (9E)-16-chloro-6,13,15-trihydroxy-5,6,10-trimethyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione (CID 24863018) is (9E)-16-chloro-6,13,15-trihydroxy-5,6,10-trimethyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione.
What is the SMILES notation for (9E)-16-chloro-6,13,15-trihydroxy-5,6,10-trimethyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione?
The canonical SMILES for (9E)-16-chloro-6,13,15-trihydroxy-5,6,10-trimethyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione is C/C1=C\CCC(C)(O)C(C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O.
What is the InChIKey of (9E)-16-chloro-6,13,15-trihydroxy-5,6,10-trimethyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione?
The InChIKey is CKSXTSLBLCBNFG-WEVVVXLNSA-N. The full InChI is InChI=1S/C18H21ClO6/c1-9-5-4-6-18(3,24)10(2)25-14(22)7-11-15(17(9)23)12(20)8-13(21)16(11)19/h5,8,10,20-21,24H,4,6-7H2,1-3H3/b9-5+.
What are the key properties of (9E)-16-chloro-6,13,15-trihydroxy-5,6,10-trimethyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione?
(9E)-16-chloro-6,13,15-trihydroxy-5,6,10-trimethyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione has a molecular weight of 368.81 g/mol, XLogP of 2.90, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-16-chloro-6,13,15-trihydroxy-5,6,10-trimethyl-4-oxabicyclo[10.4.0]hexadeca-1(12),9,13,15-tetraene-3,11-dione is sourced from PubChem (CID 24863018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).