(1R,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12-carbaldehyde

C15H20O4 — CID 71766735

IUPAC(1R,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12-carbaldehyde
SMILESC/C1=C\CC[C@@]2(C)O[C@H]2[C@@H]2OC(=O)[C@@H](C=O)[C@@H]2CC1
InChIInChI=1S/C15H20O4/c1-9-4-3-7-15(2)13(19-15)12-10(6-5-9)11(8-16)14(17)18-12/h4,8,10-13H,3,5-7H2,1-2H3/b9-4+/t10-,11-,12+,13-,15+/m0/s1
InChIKeyWIILENSVURNPGM-BCGZIYNBSA-N
MW264.32 g/mol
LogP2.02
Rot. Bonds1

About (1R,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12-carbaldehyde

(1R,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12-carbaldehyde (PubChem CID 71766735) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1R,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12-carbaldehyde.

Molecular Properties

Compound Name(1R,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12-carbaldehyde
PubChem CID71766735
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1R,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12-carbaldehyde
SMILESC/C1=C\CC[C@@]2(C)O[C@H]2[C@@H]2OC(=O)[C@@H](C=O)[C@@H]2CC1
InChIInChI=1S/C15H20O4/c1-9-4-3-7-15(2)13(19-15)12-10(6-5-9)11(8-16)14(17)18-12/h4,8,10-13H,3,5-7H2,1-2H3/b9-4+/t10-,11-,12+,13-,15+/m0/s1
InChIKeyWIILENSVURNPGM-BCGZIYNBSA-N
XLogP2.02
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,4R,7E,11S,12R)-12-(ethoxymethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71766593
(1S,2R,4R,7E,11S,12R)-12-(diethylaminomethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 11438632
12-(2-hydroxyethylsulfanylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 72975075
N-[[(1S,2S,4S,7Z,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]acetamide
CID 163004076
(1S,2S,4R,7Z,11S,12R)-12-(azepan-1-ylmethyl)-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71718431
(E)-but-2-enedioic acid;(1S,2R,4R,11S,12R)-12-[(dimethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71455956
(4R,7E,12R)-4,8-dimethyl-12-[(4-methylpiperidin-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 11302455
(E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-hydroxyethylamino)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 45273414
(1S,2S,4R,7Z,11S,12R)-4,8-dimethyl-12-[[methyl(pentyl)amino]methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 71719032
(1S,4R,7E)-4,8-dimethyl-12-[(2-methylimidazol-1-yl)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 144735643
(1S,4R,7E)-4,8-dimethyl-12-[(pyridin-2-ylmethylamino)methyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 140918607
(E)-but-2-enedioic acid;(1S,2S,4R,7E,11S,12R)-12-[(2-tert-butylhydrazinyl)methyl]-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 45271678

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12-carbaldehyde?
The IUPAC name of (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) is (1R,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12-carbaldehyde.
What is the SMILES notation for (1R,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12-carbaldehyde?
The canonical SMILES for (1R,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12-carbaldehyde is C/C1=C\CC[C@@]2(C)O[C@H]2[C@@H]2OC(=O)[C@@H](C=O)[C@@H]2CC1.
What is the InChIKey of (1R,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12-carbaldehyde?
The InChIKey is WIILENSVURNPGM-BCGZIYNBSA-N. The full InChI is InChI=1S/C15H20O4/c1-9-4-3-7-15(2)13(19-15)12-10(6-5-9)11(8-16)14(17)18-12/h4,8,10-13H,3,5-7H2,1-2H3/b9-4+/t10-,11-,12+,13-,15+/m0/s1.
What are the key properties of (1R,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12-carbaldehyde?
(1R,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12-carbaldehyde has a molecular weight of 264.32 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,7E,11S,12R)-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-ene-12-carbaldehyde is sourced from PubChem (CID 71766735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).