[(1Z,3R,4S,6R,7R,8R,11R,13S,15S)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] 2-methylpropanoate

C23H30O6 — CID 10621141

IUPAC[(1Z,3R,4S,6R,7R,8R,11R,13S,15S)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1[C@@H]2C=C[C@H]3C[C@H](O)C[C@H]4CC(=O)/C(=C\[C@H]3[C@@H]2C[C@H]1C)C(=O)O4
InChIInChI=1S/C23H30O6/c1-11(2)22(26)29-21-12(3)6-18-16(21)5-4-13-7-14(24)8-15-9-20(25)19(10-17(13)18)23(27)28-15/h4-5,10-18,21,24H,6-9H2,1-3H3/b19-10-/t12-,13+,14+,15+,16-,17-,18-,21-/m1/s1
InChIKeyMZJTYQKDPUVKJE-UBAWGLRTSA-N
MW402.49 g/mol
LogP2.59
Rot. Bonds2

About [(1Z,3R,4S,6R,7R,8R,11R,13S,15S)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] 2-methylpropanoate

[(1Z,3R,4S,6R,7R,8R,11R,13S,15S)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] 2-methylpropanoate (PubChem CID 10621141) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(1Z,3R,4S,6R,7R,8R,11R,13S,15S)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(1Z,3R,4S,6R,7R,8R,11R,13S,15S)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] 2-methylpropanoate
PubChem CID10621141
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name[(1Z,3R,4S,6R,7R,8R,11R,13S,15S)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@H]1[C@@H]2C=C[C@H]3C[C@H](O)C[C@H]4CC(=O)/C(=C\[C@H]3[C@@H]2C[C@H]1C)C(=O)O4
InChIInChI=1S/C23H30O6/c1-11(2)22(26)29-21-12(3)6-18-16(21)5-4-13-7-14(24)8-15-9-20(25)19(10-17(13)18)23(27)28-15/h4-5,10-18,21,24H,6-9H2,1-3H3/b19-10-/t12-,13+,14+,15+,16-,17-,18-,21-/m1/s1
InChIKeyMZJTYQKDPUVKJE-UBAWGLRTSA-N
XLogP2.59
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze [(1Z,3R,4S,6R,7R,8R,11R,13S,15S)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] 2-methylpropanoate with MolForge

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Related Compounds

(1E,3S,4R,6R,8S,11S,13R,15R)-13-hydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-diene-7,17,18-trione
CID 10019526
(3S,4R,6S,7S,8S,11S,13R,15R,18S)-7,13,18-trihydroxy-6-methyl-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-17-one
CID 163320392
(1S,3R,5R,7S,8E,10S,11R,13S,14S,15S)-3,5,7,14-tetrahydroxy-13-methyltricyclo[8.7.0.011,15]heptadeca-8,16-diene-8-carboxylic acid
CID 101257668
(2R,3S,4R,6R,8S,11S,13R,15R)-13,18-dihydroxy-6-methyl-2-(2-oxopropyl)-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1(18),9-diene-7,17-dione
CID 54720493
(1S,2R,5S,7R,9R,10S,15S,19S)-7,15-dihydroxy-19-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione
CID 163052049
[2,3,4,5,6-pentakis(2-methylpropanoyloxy)cyclohexyl] 2-methylpropanoate
CID 4178515
7,15-dihydroxy-19-(1-hydroxyethyl)-14-methyl-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-diene-13,21-dione;ethane
CID 91279475
(7-methyl-3-oxo-2,6-dioxabicyclo[3.2.1]octan-8-yl) 2-methylpropanoate
CID 163948547
[(3S,3aS,4R,6Z,10R,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,10,11,11a-octahydro-3H-cyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 11724705
[(3aS,4S,5R,6E,10E,11aR)-5-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylpropanoate
CID 163026555
(4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-3-yl) 2-methylpropanoate
CID 163017566
[(3S,4R,6R)-4,6-dihydroxy-2,2-dimethyloxan-3-yl] 2-methylpropanoate
CID 137383133

Frequently Asked Questions

What is the IUPAC name of [(1Z,3R,4S,6R,7R,8R,11R,13S,15S)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] 2-methylpropanoate?
The IUPAC name of [(1Z,3R,4S,6R,7R,8R,11R,13S,15S)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] 2-methylpropanoate (CID 10621141) is [(1Z,3R,4S,6R,7R,8R,11R,13S,15S)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] 2-methylpropanoate.
What is the SMILES notation for [(1Z,3R,4S,6R,7R,8R,11R,13S,15S)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] 2-methylpropanoate?
The canonical SMILES for [(1Z,3R,4S,6R,7R,8R,11R,13S,15S)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] 2-methylpropanoate is CC(C)C(=O)O[C@H]1[C@@H]2C=C[C@H]3C[C@H](O)C[C@H]4CC(=O)/C(=C\[C@H]3[C@@H]2C[C@H]1C)C(=O)O4.
What is the InChIKey of [(1Z,3R,4S,6R,7R,8R,11R,13S,15S)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] 2-methylpropanoate?
The InChIKey is MZJTYQKDPUVKJE-UBAWGLRTSA-N. The full InChI is InChI=1S/C23H30O6/c1-11(2)22(26)29-21-12(3)6-18-16(21)5-4-13-7-14(24)8-15-9-20(25)19(10-17(13)18)23(27)28-15/h4-5,10-18,21,24H,6-9H2,1-3H3/b19-10-/t12-,13+,14+,15+,16-,17-,18-,21-/m1/s1.
What are the key properties of [(1Z,3R,4S,6R,7R,8R,11R,13S,15S)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] 2-methylpropanoate?
[(1Z,3R,4S,6R,7R,8R,11R,13S,15S)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] 2-methylpropanoate has a molecular weight of 402.49 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z,3R,4S,6R,7R,8R,11R,13S,15S)-13-hydroxy-6-methyl-17,18-dioxo-16-oxatetracyclo[13.2.2.03,11.04,8]nonadeca-1,9-dien-7-yl] 2-methylpropanoate is sourced from PubChem (CID 10621141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).