methyl (1R,2R,5S,8S,9S,10R)-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

C20H22O6 — CID 140689535

IUPACmethyl (1R,2R,5S,8S,9S,10R)-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
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=CC(=O)C(C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC
InChIInChI=1S/C20H22O6/c1-10-8-18-9-19(10,24)6-4-11(18)20-7-5-12(21)17(2,16(23)26-20)14(20)13(18)15(22)25-3/h5,7,11,13-14,24H,1,4,6,8-9H2,2-3H3/t11-,13-,14-,17?,18+,19+,20-/m1/s1
InChIKeyQRSFVDXLKQNKHW-NNMKMYNGSA-N
MW358.39 g/mol
LogP1.32
Rot. Bonds1

About methyl (1R,2R,5S,8S,9S,10R)-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

methyl (1R,2R,5S,8S,9S,10R)-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 (PubChem CID 140689535) has the molecular formula C20H22O6 and a molecular weight of 358.39 g/mol. Its IUPAC name is methyl (1R,2R,5S,8S,9S,10R)-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.

Molecular Properties

Compound Namemethyl (1R,2R,5S,8S,9S,10R)-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
PubChem CID140689535
Molecular FormulaC20H22O6
Molecular Weight358.39 g/mol
Exact Mass358.14
IUPAC Namemethyl (1R,2R,5S,8S,9S,10R)-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
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=CC(=O)C(C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC
InChIInChI=1S/C20H22O6/c1-10-8-18-9-19(10,24)6-4-11(18)20-7-5-12(21)17(2,16(23)26-20)14(20)13(18)15(22)25-3/h5,7,11,13-14,24H,1,4,6,8-9H2,2-3H3/t11-,13-,14-,17?,18+,19+,20-/m1/s1
InChIKeyQRSFVDXLKQNKHW-NNMKMYNGSA-N
XLogP1.32
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1R,2R,5S,8S,9S,10R)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5S,8S,9S,10R)-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?
The IUPAC name of methyl (1R,2R,5S,8S,9S,10R)-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 140689535) is methyl (1R,2R,5S,8S,9S,10R)-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.
What is the SMILES notation for methyl (1R,2R,5S,8S,9S,10R)-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?
The canonical SMILES for methyl (1R,2R,5S,8S,9S,10R)-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 is C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=CC(=O)C(C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC.
What is the InChIKey of methyl (1R,2R,5S,8S,9S,10R)-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?
The InChIKey is QRSFVDXLKQNKHW-NNMKMYNGSA-N. The full InChI is InChI=1S/C20H22O6/c1-10-8-18-9-19(10,24)6-4-11(18)20-7-5-12(21)17(2,16(23)26-20)14(20)13(18)15(22)25-3/h5,7,11,13-14,24H,1,4,6,8-9H2,2-3H3/t11-,13-,14-,17?,18+,19+,20-/m1/s1.
What are the key properties of methyl (1R,2R,5S,8S,9S,10R)-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?
methyl (1R,2R,5S,8S,9S,10R)-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 has a molecular weight of 358.39 g/mol, XLogP of 1.32, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5S,8S,9S,10R)-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 is sourced from PubChem (CID 140689535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).