(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

C23H32O4 — CID 134962208

IUPAC(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
SMILESC=CC(C)CC(=O)[C@@H]1[C@@H]2C(=O)O[C@H]3[C@@H]2[C@](C)(C(=O)C[C@H]3C(C)C)[C@H]1/C=C/C
InChIInChI=1S/C23H32O4/c1-7-9-15-18(16(24)10-13(5)8-2)19-20-21(27-22(19)26)14(12(3)4)11-17(25)23(15,20)6/h7-9,12-15,18-21H,2,10-11H2,1,3-6H3/b9-7+/t13?,14-,15-,18+,19-,20+,21+,23-/m0/s1
InChIKeyPYONGQBLHWNZOC-BLSILKOBSA-N
MW372.51 g/mol
LogP4.00
Rot. Bonds6

About (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

(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 (PubChem CID 134962208) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134962208
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(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
SMILESC=CC(C)CC(=O)[C@@H]1[C@@H]2C(=O)O[C@H]3[C@@H]2[C@](C)(C(=O)C[C@H]3C(C)C)[C@H]1/C=C/C
InChIInChI=1S/C23H32O4/c1-7-9-15-18(16(24)10-13(5)8-2)19-20-21(27-22(19)26)14(12(3)4)11-17(25)23(15,20)6/h7-9,12-15,18-21H,2,10-11H2,1,3-6H3/b9-7+/t13?,14-,15-,18+,19-,20+,21+,23-/m0/s1
InChIKeyPYONGQBLHWNZOC-BLSILKOBSA-N
XLogP4.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
Fusaketide A
CID 156580692
(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
(1S,2R,5R,7S,10S,11S,12S,15S)-1,5,12-trimethyl-13-oxatetracyclo[8.6.0.02,7.011,15]hexadec-8-ene-14,16-dione
CID 132559207
methyl (1R,4R,5S,6S,7R,10S,11R)-5-(diethoxymethyl)-7-methyl-3,8-dioxo-10-propan-2-yl-6-[(E)-prop-1-enyl]-2-oxatricyclo[5.3.1.04,11]undecane-4-carboxylate
CID 134962153
(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
(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,8aR,8bR)-3a,5a-dimethyl-6-[(2R)-6-methylhept-5-en-2-yl]-4,5,6,7,8a,8b-hexahydro-1H-cyclopenta[e][1]benzofuran-2,8-dione
CID 135036446
(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
Lanosta-9(11),25-dien-18-oic acid, 3-(acetyloxy)-20-hydroxy-16-oxo-, gamma-lactone, (3beta)-
CID 541417
ethyl 2-[(1R,2S,3R,7R,10S,12S,16R)-2,4-dimethyl-6,9-dioxo-13-oxatetracyclo[8.6.0.02,7.012,16]hexadec-4-en-3-yl]acetate
CID 11013838

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CC(C)CC(=O)[C@@H]1[C@@H]2C(=O)O[C@H]3[C@@H]2[C@](C)(C(=O)C[C@H]3C(C)C)[C@H]1/C=C/C.
What is the InChIKey of (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?
The InChIKey is PYONGQBLHWNZOC-BLSILKOBSA-N. The full InChI is InChI=1S/C23H32O4/c1-7-9-15-18(16(24)10-13(5)8-2)19-20-21(27-22(19)26)14(12(3)4)11-17(25)23(15,20)6/h7-9,12-15,18-21H,2,10-11H2,1,3-6H3/b9-7+/t13?,14-,15-,18+,19-,20+,21+,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 372.51 g/mol, XLogP of 4.00, 6 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-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 is sourced from PubChem (CID 134962208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).