[(1R,2R,4S,7E,9R,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-hydroxy-3-methylpentanoate

C21H30O6 — CID 22297156

IUPAC[(1R,2R,4S,7E,9R,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-hydroxy-3-methylpentanoate
SMILESC=C1C(=O)O[C@H]2[C@H]3O[C@@]3(C)CC/C=C(\C)[C@H](OC(=O)CC(C)(O)CC)C[C@@H]12
InChIInChI=1S/C21H30O6/c1-6-20(4,24)11-16(22)25-15-10-14-13(3)19(23)26-17(14)18-21(5,27-18)9-7-8-12(15)2/h8,14-15,17-18,24H,3,6-7,9-11H2,1-2,4-5H3/b12-8+/t14-,15+,17+,18+,20?,21-/m0/s1
InChIKeyNXPRFOOHJTWPQI-UQDPOFOMSA-N
MW378.47 g/mol
LogP2.83
Rot. Bonds4

About [(1R,2R,4S,7E,9R,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-hydroxy-3-methylpentanoate

[(1R,2R,4S,7E,9R,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-hydroxy-3-methylpentanoate (PubChem CID 22297156) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is [(1R,2R,4S,7E,9R,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-hydroxy-3-methylpentanoate.

Molecular Properties

Compound Name[(1R,2R,4S,7E,9R,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-hydroxy-3-methylpentanoate
PubChem CID22297156
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name[(1R,2R,4S,7E,9R,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-hydroxy-3-methylpentanoate
SMILESC=C1C(=O)O[C@H]2[C@H]3O[C@@]3(C)CC/C=C(\C)[C@H](OC(=O)CC(C)(O)CC)C[C@@H]12
InChIInChI=1S/C21H30O6/c1-6-20(4,24)11-16(22)25-15-10-14-13(3)19(23)26-17(14)18-21(5,27-18)9-7-8-12(15)2/h8,14-15,17-18,24H,3,6-7,9-11H2,1-2,4-5H3/b12-8+/t14-,15+,17+,18+,20?,21-/m0/s1
InChIKeyNXPRFOOHJTWPQI-UQDPOFOMSA-N
XLogP2.83
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-(2,3-dimethyloxiran-2-yl)acetate
CID 162819789
[(1S,2R,4R,7E,9S,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] acetate
CID 163010377
[(1S,2R,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl carbamate
CID 86567512
(10-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl) 2-methylbutanoate
CID 162953695
3-O-[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl] 1-O-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl] propanedioate
CID 140938687
[(3aS,5S,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] propanoate
CID 14286996
(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,2S,4R,7E,9S,10R,11R)-9-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 3-methylbut-2-enoate
CID 162919419
[(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
[(1R,2S,4S,7E,9R,10R,11R)-10-hydroxy-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-methylbut-2-enoate
CID 162871281
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 12-aminododecanoate
CID 87724883
[(3R,5S,8E,12E,14S,15S)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-14-yl] acetate
CID 10362060

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,7E,9R,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-hydroxy-3-methylpentanoate?
The IUPAC name of [(1R,2R,4S,7E,9R,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-hydroxy-3-methylpentanoate (CID 22297156) is [(1R,2R,4S,7E,9R,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-hydroxy-3-methylpentanoate.
What is the SMILES notation for [(1R,2R,4S,7E,9R,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-hydroxy-3-methylpentanoate?
The canonical SMILES for [(1R,2R,4S,7E,9R,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-hydroxy-3-methylpentanoate is C=C1C(=O)O[C@H]2[C@H]3O[C@@]3(C)CC/C=C(\C)[C@H](OC(=O)CC(C)(O)CC)C[C@@H]12.
What is the InChIKey of [(1R,2R,4S,7E,9R,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-hydroxy-3-methylpentanoate?
The InChIKey is NXPRFOOHJTWPQI-UQDPOFOMSA-N. The full InChI is InChI=1S/C21H30O6/c1-6-20(4,24)11-16(22)25-15-10-14-13(3)19(23)26-17(14)18-21(5,27-18)9-7-8-12(15)2/h8,14-15,17-18,24H,3,6-7,9-11H2,1-2,4-5H3/b12-8+/t14-,15+,17+,18+,20?,21-/m0/s1.
What are the key properties of [(1R,2R,4S,7E,9R,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-hydroxy-3-methylpentanoate?
[(1R,2R,4S,7E,9R,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-hydroxy-3-methylpentanoate has a molecular weight of 378.47 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,7E,9R,11S)-4,8-dimethyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-9-yl] 3-hydroxy-3-methylpentanoate is sourced from PubChem (CID 22297156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).