(1S,2S,4R,7Z,11S)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione

C14H18O4 — CID 163094581

IUPAC(1S,2S,4R,7Z,11S)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione
SMILESC/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C[C@@H]2CC1=O
InChIInChI=1S/C14H18O4/c1-8-4-3-5-14(2)13(18-14)12-9(6-10(8)15)7-11(16)17-12/h4,9,12-13H,3,5-7H2,1-2H3/b8-4-/t9-,12-,13-,14+/m0/s1
InChIKeyZUVUFMKEYMFMJG-MUOCZLSKSA-N
MW250.29 g/mol
LogP1.77
Rot. Bonds

About (1S,2S,4R,7Z,11S)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione

(1S,2S,4R,7Z,11S)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione (PubChem CID 163094581) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (1S,2S,4R,7Z,11S)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione.

Molecular Properties

Compound Name(1S,2S,4R,7Z,11S)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione
PubChem CID163094581
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(1S,2S,4R,7Z,11S)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione
SMILESC/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C[C@@H]2CC1=O
InChIInChI=1S/C14H18O4/c1-8-4-3-5-14(2)13(18-14)12-9(6-10(8)15)7-11(16)17-12/h4,9,12-13H,3,5-7H2,1-2H3/b8-4-/t9-,12-,13-,14+/m0/s1
InChIKeyZUVUFMKEYMFMJG-MUOCZLSKSA-N
XLogP1.77
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4R,7Z,11S)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione with MolForge

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Related Compounds

4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione
CID 163094579
(1R,4E,7E,10S,11R)-10-hydroxy-1,5,9,9-tetramethyl-12-oxabicyclo[9.1.0]dodeca-4,7-dien-6-one
CID 15939725
(1R,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12-carbaldehyde
CID 71766735
(1S,2R,4R,7E,11E,14S,15R)-14-hydroxy-4,8,12-trimethyl-16-methylidene-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-17-one
CID 101318122
N-[[(1S,2S,4R,7E,10S,11R,12R)-10-hydroxy-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]acetamide
CID 162992376
9,15-dimethyl-3-methylidene-5,8-dioxatetracyclo[11.5.2.02,6.07,9]icos-12-en-4-one
CID 123735598
[(1S,2S,4R,10S,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 71964096
(1S,2R,4R,11S)-8-(methoxymethyl)-4-methyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione
CID 169192261
(1S,3S,5S,8Z,12R,13R)-12-hydroxy-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-10-one
CID 162818961
[(4R,7E)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] acetate
CID 154790210
(1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one
CID 22525145
[(1S,2S,4R,7E,10R,11R)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] (E)-3-methylpent-2-enoate
CID 163049960

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7Z,11S)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione?
The IUPAC name of (1S,2S,4R,7Z,11S)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione (CID 163094581) is (1S,2S,4R,7Z,11S)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione.
What is the SMILES notation for (1S,2S,4R,7Z,11S)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione?
The canonical SMILES for (1S,2S,4R,7Z,11S)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione is C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C[C@@H]2CC1=O.
What is the InChIKey of (1S,2S,4R,7Z,11S)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione?
The InChIKey is ZUVUFMKEYMFMJG-MUOCZLSKSA-N. The full InChI is InChI=1S/C14H18O4/c1-8-4-3-5-14(2)13(18-14)12-9(6-10(8)15)7-11(16)17-12/h4,9,12-13H,3,5-7H2,1-2H3/b8-4-/t9-,12-,13-,14+/m0/s1.
What are the key properties of (1S,2S,4R,7Z,11S)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione?
(1S,2S,4R,7Z,11S)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione has a molecular weight of 250.29 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7Z,11S)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-9,13-dione is sourced from PubChem (CID 163094581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).