[(1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-9-yl] 2-methylprop-2-enoate

C19H22O7 — CID 162917250

IUPAC[(1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-9-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@H]2[C@@H](O)[C@]2(C)[C@@H]1C(=C)[C@@H]1OC[C@H]2O1
InChIInChI=1S/C19H22O7/c1-7(2)16(21)25-13-11-8(3)17(22)26-14(11)15(20)19(5)10-6-23-18(24-10)9(4)12(13)19/h10-15,18,20H,1,3-4,6H2,2,5H3/t10-,11+,12-,13-,14-,15-,18-,19+/m1/s1
InChIKeyVLSXPNVLJFPZEF-MNASWXRMSA-N
MW362.38 g/mol
LogP0.88
Rot. Bonds2

About [(1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-9-yl] 2-methylprop-2-enoate

[(1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-9-yl] 2-methylprop-2-enoate (PubChem CID 162917250) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is [(1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-9-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-9-yl] 2-methylprop-2-enoate
PubChem CID162917250
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name[(1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-9-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@H]2[C@@H](O)[C@]2(C)[C@@H]1C(=C)[C@@H]1OC[C@H]2O1
InChIInChI=1S/C19H22O7/c1-7(2)16(21)25-13-11-8(3)17(22)26-14(11)15(20)19(5)10-6-23-18(24-10)9(4)12(13)19/h10-15,18,20H,1,3-4,6H2,2,5H3/t10-,11+,12-,13-,14-,15-,18-,19+/m1/s1
InChIKeyVLSXPNVLJFPZEF-MNASWXRMSA-N
XLogP0.88
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-9-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

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CID 23902359
[(1R,3R,4S,6S,8S,9R,10S,11S)-8-hydroxy-3,8-dimethyl-12-methylidene-9-(2-methylprop-2-enoyloxy)-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate
CID 10182259
(6,9-dihydroxy-5a,9-dimethyl-3-methylidene-2-oxo-3a,4,5,6,9a,9b-hexahydrobenzo[g][1]benzofuran-4-yl) 2-methylprop-2-enoate
CID 162842921
(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
[(4S,6E,9Z,11R,11aS)-11-hydroxy-6,10-dimethyl-3-methylidene-2,8-dioxo-4,5,11,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 166099528
[(1R,3R,4S,6S,8R,9R,10S,11R)-9-acetyloxy-8-hydroxy-3,8-dimethyl-12-methylidene-7,13-dioxo-5,14-dioxatricyclo[9.3.0.04,6]tetradecan-10-yl] 2-methylprop-2-enoate
CID 162886752
[(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
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[(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
[(2S,4R,8S,9S,10S,11R)-10-hydroxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-1(13)-en-9-yl] 2-methylprop-2-enoate
CID 163106796
[(3aS,4S,5S,6Z,11R,11aS)-5-acetyloxy-6-formyl-11-hydroxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 10476333
[(1R,3S,5S,6R,10S,11R)-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-yl] acetate
CID 14466131
[(1R,3S,5S,6R,10S)-3,12-dimethyl-7-methylidene-8-oxo-2,9-dioxatetracyclo[9.3.0.01,3.06,10]tetradec-12-en-5-yl] acetate
CID 76764519

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-9-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-9-yl] 2-methylprop-2-enoate (CID 162917250) is [(1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-9-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-9-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-9-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@H]2[C@@H](O)[C@]2(C)[C@@H]1C(=C)[C@@H]1OC[C@H]2O1.
What is the InChIKey of [(1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-9-yl] 2-methylprop-2-enoate?
The InChIKey is VLSXPNVLJFPZEF-MNASWXRMSA-N. The full InChI is InChI=1S/C19H22O7/c1-7(2)16(21)25-13-11-8(3)17(22)26-14(11)15(20)19(5)10-6-23-18(24-10)9(4)12(13)19/h10-15,18,20H,1,3-4,6H2,2,5H3/t10-,11+,12-,13-,14-,15-,18-,19+/m1/s1.
What are the key properties of [(1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-9-yl] 2-methylprop-2-enoate?
[(1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-9-yl] 2-methylprop-2-enoate has a molecular weight of 362.38 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,8S,9S,10R,12R)-3-hydroxy-2-methyl-7,11-dimethylidene-6-oxo-5,13,15-trioxatetracyclo[10.2.1.02,10.04,8]pentadecan-9-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 162917250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).