methyl 3-[(1R,2S,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-en-15-yl]propanoate

C24H32O5 — CID 91193774

IUPACmethyl 3-[(1R,2S,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-en-15-yl]propanoate
SMILESCOC(=O)CC[C@]1(O)CC[C@H]2[C@@H]3[C@H]4CC4=C4CC(=O)CC[C@]4(C)[C@]34OC4C[C@@]21C
InChIInChI=1S/C24H32O5/c1-21-7-4-13(25)10-17(21)14-11-15(14)20-16-5-8-23(27,9-6-19(26)28-3)22(16,2)12-18-24(20,21)29-18/h15-16,18,20,27H,4-12H2,1-3H3/t15-,16-,18?,20-,21-,22-,23+,24+/m0/s1
InChIKeyIPJHHFNEOYCAIR-ZGZSBFNWSA-N
MW400.52 g/mol
LogP3.33
Rot. Bonds3

About methyl 3-[(1R,2S,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-en-15-yl]propanoate

methyl 3-[(1R,2S,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-en-15-yl]propanoate (PubChem CID 91193774) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is methyl 3-[(1R,2S,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-en-15-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1R,2S,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-en-15-yl]propanoate
PubChem CID91193774
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Namemethyl 3-[(1R,2S,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-en-15-yl]propanoate
SMILESCOC(=O)CC[C@]1(O)CC[C@H]2[C@@H]3[C@H]4CC4=C4CC(=O)CC[C@]4(C)[C@]34OC4C[C@@]21C
InChIInChI=1S/C24H32O5/c1-21-7-4-13(25)10-17(21)14-11-15(14)20-16-5-8-23(27,9-6-19(26)28-3)22(16,2)12-18-24(20,21)29-18/h15-16,18,20,27H,4-12H2,1-3H3/t15-,16-,18?,20-,21-,22-,23+,24+/m0/s1
InChIKeyIPJHHFNEOYCAIR-ZGZSBFNWSA-N
XLogP3.33
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[(1R,2S,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-en-15-yl]propanoate with MolForge

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Related Compounds

methyl 3-[(1R,2S,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl]propanoate;sulfane
CID 169431014
(1R,2S,10R,11S,12S,15R,16S)-2,16-dimethylspiro[19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-ene-15,5'-oxolane]-2',5-dione
CID 91170503
potassium 3-(14-hydroxy-9-methoxycarbonyl-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl)propanoate
CID 23671921
potassium 3-[(2S,9R,10R,11S,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,15-dimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoate
CID 46781471
potassium;3-[(1R,2S,8R,10S,11S,12S,15R,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-6-en-15-yl]propanoic acid;sulfane
CID 169424730
3-[(2S,14S,15S)-14-hydroxy-2,15-dimethyl-5-oxo-9-propan-2-yloxycarbonyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid
CID 90755275
3-[(1R,2S,14R,15S,17R)-14-hydroxy-2,15-dimethyl-5-oxo-9-propan-2-yloxycarbonyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-14-yl]propanoic acid
CID 18600762
methyl (2S,9R,10R,14R,15S,17R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-ene-14,2'-oxolane]-9-carboxylate
CID 91216868
(1R,2S,10S,11S,14R,15S)-14-hydroxy-2,15-dimethyl-14-propyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-en-5-one
CID 172697707
methyl 2-[(1R,9S,14R)-2,15-dimethyl-5,5'-dioxospiro[18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-6-ene-14,2'-oxolane]-9-yl]acetate
CID 89374453
methyl 3-[(1R,2S,15S,16S,18R)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadeca-6,8(10),13-trien-15-yl]propanoate
CID 10178877
3-[(1R,2S,9R,10R,11R,14R,15S,17R)-14-hydroxy-9-methoxycarbonyl-2,10,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadec-7-en-14-yl]propanoic acid
CID 91094871

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R,2S,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-en-15-yl]propanoate?
The IUPAC name of methyl 3-[(1R,2S,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-en-15-yl]propanoate (CID 91193774) is methyl 3-[(1R,2S,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-en-15-yl]propanoate.
What is the SMILES notation for methyl 3-[(1R,2S,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-en-15-yl]propanoate?
The canonical SMILES for methyl 3-[(1R,2S,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-en-15-yl]propanoate is COC(=O)CC[C@]1(O)CC[C@H]2[C@@H]3[C@H]4CC4=C4CC(=O)CC[C@]4(C)[C@]34OC4C[C@@]21C.
What is the InChIKey of methyl 3-[(1R,2S,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-en-15-yl]propanoate?
The InChIKey is IPJHHFNEOYCAIR-ZGZSBFNWSA-N. The full InChI is InChI=1S/C24H32O5/c1-21-7-4-13(25)10-17(21)14-11-15(14)20-16-5-8-23(27,9-6-19(26)28-3)22(16,2)12-18-24(20,21)29-18/h15-16,18,20,27H,4-12H2,1-3H3/t15-,16-,18?,20-,21-,22-,23+,24+/m0/s1.
What are the key properties of methyl 3-[(1R,2S,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-en-15-yl]propanoate?
methyl 3-[(1R,2S,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-en-15-yl]propanoate has a molecular weight of 400.52 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R,2S,10R,11S,12S,15R,16S)-15-hydroxy-2,16-dimethyl-5-oxo-19-oxahexacyclo[9.8.0.01,18.02,7.08,10.012,16]nonadec-7-en-15-yl]propanoate is sourced from PubChem (CID 91193774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).