(5S)-16-chloro-13,15-dihydroxy-5,6-dimethyl-10-methylidene-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione

C18H21ClO5 — CID 177439683

IUPAC(5S)-16-chloro-13,15-dihydroxy-5,6-dimethyl-10-methylidene-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
SMILESC=C1CCCC(C)[C@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
InChIInChI=1S/C18H21ClO5/c1-9-5-4-6-10(2)18(23)16-12(7-15(22)24-11(9)3)17(19)14(21)8-13(16)20/h8-9,11,20-21H,2,4-7H2,1,3H3/t9?,11-/m0/s1
InChIKeyLGJWIRGKIIPOQJ-UMJHXOGRSA-N
MW352.81 g/mol
LogP3.78
Rot. Bonds

About (5S)-16-chloro-13,15-dihydroxy-5,6-dimethyl-10-methylidene-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione

(5S)-16-chloro-13,15-dihydroxy-5,6-dimethyl-10-methylidene-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione (PubChem CID 177439683) has the molecular formula C18H21ClO5 and a molecular weight of 352.81 g/mol. Its IUPAC name is (5S)-16-chloro-13,15-dihydroxy-5,6-dimethyl-10-methylidene-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione.

Molecular Properties

Compound Name(5S)-16-chloro-13,15-dihydroxy-5,6-dimethyl-10-methylidene-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
PubChem CID177439683
Molecular FormulaC18H21ClO5
Molecular Weight352.81 g/mol
Exact Mass352.11
IUPAC Name(5S)-16-chloro-13,15-dihydroxy-5,6-dimethyl-10-methylidene-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
SMILESC=C1CCCC(C)[C@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O
InChIInChI=1S/C18H21ClO5/c1-9-5-4-6-10(2)18(23)16-12(7-15(22)24-11(9)3)17(19)14(21)8-13(16)20/h8-9,11,20-21H,2,4-7H2,1,3H3/t9?,11-/m0/s1
InChIKeyLGJWIRGKIIPOQJ-UMJHXOGRSA-N
XLogP3.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.81
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5S)-16-chloro-13,15-dihydroxy-5,6-dimethyl-10-methylidene-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-16-chloro-13,15-dihydroxy-5,6-dimethyl-10-methylidene-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione?
The IUPAC name of (5S)-16-chloro-13,15-dihydroxy-5,6-dimethyl-10-methylidene-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione (CID 177439683) is (5S)-16-chloro-13,15-dihydroxy-5,6-dimethyl-10-methylidene-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione.
What is the SMILES notation for (5S)-16-chloro-13,15-dihydroxy-5,6-dimethyl-10-methylidene-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione?
The canonical SMILES for (5S)-16-chloro-13,15-dihydroxy-5,6-dimethyl-10-methylidene-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione is C=C1CCCC(C)[C@H](C)OC(=O)Cc2c(Cl)c(O)cc(O)c2C1=O.
What is the InChIKey of (5S)-16-chloro-13,15-dihydroxy-5,6-dimethyl-10-methylidene-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione?
The InChIKey is LGJWIRGKIIPOQJ-UMJHXOGRSA-N. The full InChI is InChI=1S/C18H21ClO5/c1-9-5-4-6-10(2)18(23)16-12(7-15(22)24-11(9)3)17(19)14(21)8-13(16)20/h8-9,11,20-21H,2,4-7H2,1,3H3/t9?,11-/m0/s1.
What are the key properties of (5S)-16-chloro-13,15-dihydroxy-5,6-dimethyl-10-methylidene-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione?
(5S)-16-chloro-13,15-dihydroxy-5,6-dimethyl-10-methylidene-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione has a molecular weight of 352.81 g/mol, XLogP of 3.78, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-16-chloro-13,15-dihydroxy-5,6-dimethyl-10-methylidene-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione is sourced from PubChem (CID 177439683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).