(4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione

C20H26O4 — CID 162958131

IUPAC(4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione
SMILESC/C1=C/C(=O)CC2=C[C@@H](OC2=O)[C@H](C(C)C)CC(=O)/C(C)=C\CC1
InChIInChI=1S/C20H26O4/c1-12(2)17-11-18(22)14(4)7-5-6-13(3)8-16(21)9-15-10-19(17)24-20(15)23/h7-8,10,12,17,19H,5-6,9,11H2,1-4H3/b13-8-,14-7-/t17-,19+/m0/s1
InChIKeySLQVZPZHWRKZDO-WXKXMDEZSA-N
MW330.42 g/mol
LogP3.72
Rot. Bonds1

About (4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione

(4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione (PubChem CID 162958131) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione.

Molecular Properties

Compound Name(4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione
PubChem CID162958131
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione
SMILESC/C1=C/C(=O)CC2=C[C@@H](OC2=O)[C@H](C(C)C)CC(=O)/C(C)=C\CC1
InChIInChI=1S/C20H26O4/c1-12(2)17-11-18(22)14(4)7-5-6-13(3)8-16(21)9-15-10-19(17)24-20(15)23/h7-8,10,12,17,19H,5-6,9,11H2,1-4H3/b13-8-,14-7-/t17-,19+/m0/s1
InChIKeySLQVZPZHWRKZDO-WXKXMDEZSA-N
XLogP3.72
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione with MolForge

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Related Compounds

(4Z,8Z,12R,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione
CID 102394817
5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,10,15-trione
CID 74376491
(8Z,13R)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-diene-3,15-dione
CID 11551472
5,9-dimethyl-2-propan-2-yl-1-oxacycloundeca-4,8-diene-3,10-dione
CID 162980393
(1R,2R,6R,7Z)-8-methyl-3-methylidene-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-7,11-diene-4,13-dione
CID 101311664
(3aS,4R,6Z,10E,11aS)-6,10-dimethyl-3-methylidene-4-(2-methylpropoxy)-4,8,9,11a-tetrahydro-3aH-cyclodeca[b]furan-2,5-dione
CID 177467141
(4Z,8Z,12S,13S)-12-(2-hydroxypropan-2-yl)-5,9-dimethyl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-trien-15-one
CID 10041594
(3E,7E,11E)-3,7,11-trimethyl-1-oxacyclotrideca-3,7,11-trien-2-one
CID 10421548
(4E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4-diene-6,12-dione
CID 135042671
(3aR,4R,6E,10E,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 162947614
[(5S,8Z,11S,12R,13R)-5,9-dimethyl-3,15-dioxo-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),8-dien-11-yl] acetate
CID 177461921
(3aS,10E,11aR)-6,10-dimethyl-3-methylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-2-one
CID 6436243

Frequently Asked Questions

What is the IUPAC name of (4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione?
The IUPAC name of (4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione (CID 162958131) is (4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione.
What is the SMILES notation for (4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione?
The canonical SMILES for (4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione is C/C1=C/C(=O)CC2=C[C@@H](OC2=O)[C@H](C(C)C)CC(=O)/C(C)=C\CC1.
What is the InChIKey of (4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione?
The InChIKey is SLQVZPZHWRKZDO-WXKXMDEZSA-N. The full InChI is InChI=1S/C20H26O4/c1-12(2)17-11-18(22)14(4)7-5-6-13(3)8-16(21)9-15-10-19(17)24-20(15)23/h7-8,10,12,17,19H,5-6,9,11H2,1-4H3/b13-8-,14-7-/t17-,19+/m0/s1.
What are the key properties of (4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione?
(4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione has a molecular weight of 330.42 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,8Z,12S,13S)-5,9-dimethyl-12-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,8-triene-3,10,15-trione is sourced from PubChem (CID 162958131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).