methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate

C20H24O5 — CID 133123520

IUPACmethyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate
SMILESC=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12CC=C[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)OC
InChIInChI=1S/C20H24O5/c1-11-9-18-10-19(11,23)8-5-12(18)20-7-4-6-17(2,16(22)25-20)14(20)13(18)15(21)24-3/h4,6,12-14,23H,1,5,7-10H2,2-3H3/t12-,13-,14-,17-,18+,19+,20-/m0/s1
InChIKeyKIAZKTCYLHEASA-SUOLNWPJSA-N
MW344.41 g/mol
LogP2.14
Rot. Bonds1

About methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate

methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate (PubChem CID 133123520) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate
PubChem CID133123520
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Namemethyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate
SMILESC=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12CC=C[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)OC
InChIInChI=1S/C20H24O5/c1-11-9-18-10-19(11,23)8-5-12(18)20-7-4-6-17(2,16(22)25-20)14(20)13(18)15(21)24-3/h4,6,12-14,23H,1,5,7-10H2,2-3H3/t12-,13-,14-,17-,18+,19+,20-/m0/s1
InChIKeyKIAZKTCYLHEASA-SUOLNWPJSA-N
XLogP2.14
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
CID 5317584
methyl (1R,2R,5S,8S,9S,10R,11R)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 169443631
(1R,2S,5S,8S,9S,10R,11R)-5-hydroxy-11-(hydroxymethyl)-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
CID 162849014
(2R,5S,8S,9S,10R,11R,12R)-5,12,13-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 5317585
(1R,5S,8S,9S,11S)-5-hydroxy-11-methyl-6-methylidene-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylic acid
CID 130471519
methyl (1R,2R,5R,8S,9S,10R,11S)-5-(bromomethyl)-11-methyl-6,12,16-trioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate;methyl (1R,2R,5S,8S,9S,10R,11S)-5-hydroxy-11-methyl-6-methylidene-12,16-dioxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 159769622
dimethyl 8-formyl-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 534591
trimethyl (1S,2S,3R,4R,8R,9R,12S)-12-hydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4,8-tricarboxylate
CID 22295977
(1R,5S,8S,9S,11S,12S)-5-hydroxy-11,12-dimethyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 10521516
methyl (1R,2R,5S,8S,9S,10R,12S)-11-methyl-6-methylidene-16-oxo-5,12-bis(trimethylsilyloxy)-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 91747015
acetyloxymethyl (1R,2R,5S,8S,9S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylate
CID 140749252
(1R,2R,5S,8S,9S,10R,12S)-N,5,12-trihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxamide
CID 56835188

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate?
The IUPAC name of methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate (CID 133123520) is methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate.
What is the SMILES notation for methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate?
The canonical SMILES for methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate is C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12CC=C[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)OC.
What is the InChIKey of methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate?
The InChIKey is KIAZKTCYLHEASA-SUOLNWPJSA-N. The full InChI is InChI=1S/C20H24O5/c1-11-9-18-10-19(11,23)8-5-12(18)20-7-4-6-17(2,16(22)25-20)14(20)13(18)15(21)24-3/h4,6,12-14,23H,1,5,7-10H2,2-3H3/t12-,13-,14-,17-,18+,19+,20-/m0/s1.
What are the key properties of methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate?
methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 2.14, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,5R,8R,9R,10S,11S)-5-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-12-ene-9-carboxylate is sourced from PubChem (CID 133123520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).