[(1R,2R,4S,10S,11S)-11-hydroxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] 2-methylprop-2-enoate

C19H24O6 — CID 162849817

IUPAC[(1R,2R,4S,10S,11S)-11-hydroxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] 2-methylprop-2-enoate
SMILESC=C1CCC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@]2(O)[C@@H](OC(=O)C(=C)C)C1
InChIInChI=1S/C19H24O6/c1-10(2)16(20)23-13-9-11(3)7-6-8-18(5)14(25-18)15-19(13,22)12(4)17(21)24-15/h13-15,22H,1,3-4,6-9H2,2,5H3/t13-,14+,15+,18-,19-/m0/s1
InChIKeyDXDWKQKQFCZAMH-KPHNSTPASA-N
MW348.40 g/mol
LogP1.97
Rot. Bonds2

About [(1R,2R,4S,10S,11S)-11-hydroxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] 2-methylprop-2-enoate

[(1R,2R,4S,10S,11S)-11-hydroxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] 2-methylprop-2-enoate (PubChem CID 162849817) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is [(1R,2R,4S,10S,11S)-11-hydroxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2R,4S,10S,11S)-11-hydroxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] 2-methylprop-2-enoate
PubChem CID162849817
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name[(1R,2R,4S,10S,11S)-11-hydroxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] 2-methylprop-2-enoate
SMILESC=C1CCC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@]2(O)[C@@H](OC(=O)C(=C)C)C1
InChIInChI=1S/C19H24O6/c1-10(2)16(20)23-13-9-11(3)7-6-8-18(5)14(25-18)15-19(13,22)12(4)17(21)24-15/h13-15,22H,1,3-4,6-9H2,2,5H3/t13-,14+,15+,18-,19-/m0/s1
InChIKeyDXDWKQKQFCZAMH-KPHNSTPASA-N
XLogP1.97
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.97
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

[(1R,2S,4R,6R,7S,9S,11R,12S)-11-hydroxy-4-methyl-10,15-dimethylidene-14-oxo-5,8,13-trioxatetracyclo[10.3.0.04,6.07,9]pentadecan-2-yl] 2-methylprop-2-enoate
CID 23902359
[(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate
CID 154495912
(4-hydroxy-5a-methyl-3-methylidene-2-oxospiro[3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-9,2'-oxirane]-6-yl) 2-methylprop-2-enoate
CID 163030161
[9-(hydroxymethyl)-5a-methyl-3-methylidene-2-oxo-4,5,6,7,8,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl] 2-methylprop-2-enoate
CID 162904807
[(1R,2R,3R,5R,9R,10R,11R)-2-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-10-yl] 3-methylbut-2-enoate
CID 162944494
(4a-methyl-1-oxo-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-5-yl) 2-methylprop-2-enoate
CID 22168882
10-hydroxy-4,8-dimethyl-12-methylidene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-8-en-13-one
CID 162955778
[(1S,2S,3S,5S,8Z,11S)-2-hydroxy-5-methyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-9-yl]methyl 2-methylprop-2-enoate
CID 127050887
[(1R,2S,3S,6S,7R,8S,9S,13S)-3,6-dihydroxy-2,6-dimethyl-10-methylidene-8-(2-methylprop-2-enoyloxy)-11-oxo-12-oxatricyclo[7.3.1.02,7]tridecan-13-yl] (E)-2-methylbut-2-enoate
CID 23583542
[(1S,2S,4R,7E,9R,10S,11R)-9-acetyloxy-8-formyl-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-10-yl] 2-methylprop-2-enoate
CID 162858452
(2-oxo-1-oxaspiro[4.5]decan-3-yl) 2-methylprop-2-enoate
CID 131854230
[(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,10S,11S)-11-hydroxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1R,2R,4S,10S,11S)-11-hydroxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] 2-methylprop-2-enoate (CID 162849817) is [(1R,2R,4S,10S,11S)-11-hydroxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1R,2R,4S,10S,11S)-11-hydroxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1R,2R,4S,10S,11S)-11-hydroxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] 2-methylprop-2-enoate is C=C1CCC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@]2(O)[C@@H](OC(=O)C(=C)C)C1.
What is the InChIKey of [(1R,2R,4S,10S,11S)-11-hydroxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] 2-methylprop-2-enoate?
The InChIKey is DXDWKQKQFCZAMH-KPHNSTPASA-N. The full InChI is InChI=1S/C19H24O6/c1-10(2)16(20)23-13-9-11(3)7-6-8-18(5)14(25-18)15-19(13,22)12(4)17(21)24-15/h13-15,22H,1,3-4,6-9H2,2,5H3/t13-,14+,15+,18-,19-/m0/s1.
What are the key properties of [(1R,2R,4S,10S,11S)-11-hydroxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] 2-methylprop-2-enoate?
[(1R,2R,4S,10S,11S)-11-hydroxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] 2-methylprop-2-enoate has a molecular weight of 348.40 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,10S,11S)-11-hydroxy-4-methyl-8,12-dimethylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradecan-10-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 162849817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).