(1R,4R,5S,6S,7R,10S,11S)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-5-carbaldehyde

C18H24O4 — CID 134962154

IUPAC(1R,4R,5S,6S,7R,10S,11S)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-5-carbaldehyde
SMILESC/C=C/[C@H]1[C@H](C=O)[C@@H]2C(=O)O[C@H]3[C@@H]2[C@]1(C)C(=O)C[C@H]3C(C)C
InChIInChI=1S/C18H24O4/c1-5-6-12-11(8-19)14-15-16(22-17(14)21)10(9(2)3)7-13(20)18(12,15)4/h5-6,8-12,14-16H,7H2,1-4H3/b6-5+/t10-,11-,12-,14-,15+,16+,18-/m0/s1
InChIKeyZZAURFZOYYLUQD-OYGMNIFMSA-N
MW304.39 g/mol
LogP2.42
Rot. Bonds3

About (1R,4R,5S,6S,7R,10S,11S)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-5-carbaldehyde

(1R,4R,5S,6S,7R,10S,11S)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-5-carbaldehyde (PubChem CID 134962154) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (1R,4R,5S,6S,7R,10S,11S)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-5-carbaldehyde.

Molecular Properties

Compound Name(1R,4R,5S,6S,7R,10S,11S)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-5-carbaldehyde
PubChem CID134962154
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(1R,4R,5S,6S,7R,10S,11S)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-5-carbaldehyde
SMILESC/C=C/[C@H]1[C@H](C=O)[C@@H]2C(=O)O[C@H]3[C@@H]2[C@]1(C)C(=O)C[C@H]3C(C)C
InChIInChI=1S/C18H24O4/c1-5-6-12-11(8-19)14-15-16(22-17(14)21)10(9(2)3)7-13(20)18(12,15)4/h5-6,8-12,14-16H,7H2,1-4H3/b6-5+/t10-,11-,12-,14-,15+,16+,18-/m0/s1
InChIKeyZZAURFZOYYLUQD-OYGMNIFMSA-N
XLogP2.42
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
CID 12193024
(1R,2S,8R,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione
CID 71480867
(1R,4R,5S,6S,7R,10S,11S)-7-methyl-5-(3-methylpent-4-enoyl)-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-3,8-dione
CID 134962208
(1R,2S,8S,9R,12R,13S,16S)-1,5-dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-3-ene-7,10,15-trione
CID 134962209
(3aR,4S,6aS,9R,9aS)-4-methyl-9-prop-2-enyl-1,3a,4,5,6,6a,7,9-octahydrocyclopenta[d][1]benzofuran-2,8-dione
CID 135024534
(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-(6-methylhepta-1,5-dien-2-yl)-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
CID 139114535
(3S,3aS,5aR,8S,8aS,8bS)-5a-ethenyl-3,8-dimethyl-3,3a,4,5,6,8,8a,8b-octahydrocyclopenta[g][1]benzofuran-2,7-dione
CID 11107700
1,5-Dimethyl-13-propan-2-yl-11-oxatetracyclo[7.6.1.02,8.012,16]hexadec-5-ene-7,10,15-trione
CID 77987022
5a-Methyl-6-(6-methylhept-5-en-2-yl)-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
CID 85436289
(3aS,5aR,6S,8aR,8bR)-5a-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
CID 102532195
(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2S)-6-methylhept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
CID 102532196
(3aS,5aR,6R,8aR,8bR)-5a-methyl-6-[(2R)-6-methyl(213C)hept-5-en-2-yl]-1,3a,4,5,6,7,8a,8b-octahydrocyclopenta[e][1]benzofuran-2,8-dione
CID 132821119

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,6S,7R,10S,11S)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-5-carbaldehyde?
The IUPAC name of (1R,4R,5S,6S,7R,10S,11S)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-5-carbaldehyde (CID 134962154) is (1R,4R,5S,6S,7R,10S,11S)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-5-carbaldehyde.
What is the SMILES notation for (1R,4R,5S,6S,7R,10S,11S)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-5-carbaldehyde?
The canonical SMILES for (1R,4R,5S,6S,7R,10S,11S)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-5-carbaldehyde is C/C=C/[C@H]1[C@H](C=O)[C@@H]2C(=O)O[C@H]3[C@@H]2[C@]1(C)C(=O)C[C@H]3C(C)C.
What is the InChIKey of (1R,4R,5S,6S,7R,10S,11S)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-5-carbaldehyde?
The InChIKey is ZZAURFZOYYLUQD-OYGMNIFMSA-N. The full InChI is InChI=1S/C18H24O4/c1-5-6-12-11(8-19)14-15-16(22-17(14)21)10(9(2)3)7-13(20)18(12,15)4/h5-6,8-12,14-16H,7H2,1-4H3/b6-5+/t10-,11-,12-,14-,15+,16+,18-/m0/s1.
What are the key properties of (1R,4R,5S,6S,7R,10S,11S)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-5-carbaldehyde?
(1R,4R,5S,6S,7R,10S,11S)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-5-carbaldehyde has a molecular weight of 304.39 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,6S,7R,10S,11S)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-5-carbaldehyde is sourced from PubChem (CID 134962154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).