methyl (10S,11S)-6-methoxy-7,14-dimethyl-13-oxo-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6,14-tetraene-1-carboxylate

C19H20O5 — CID 164672402

IUPACmethyl (10S,11S)-6-methoxy-7,14-dimethyl-13-oxo-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6,14-tetraene-1-carboxylate
SMILESCOC(=O)C12C(=O)O[C@H](C=C1C)[C@H]1Cc3c(ccc(OC)c3C)C12
InChIInChI=1S/C19H20O5/c1-9-7-15-13-8-12-10(2)14(22-3)6-5-11(12)16(13)19(9,17(20)23-4)18(21)24-15/h5-7,13,15-16H,8H2,1-4H3/t13-,15-,16?,19?/m1/s1
InChIKeyXDDCCOIAIZRNRA-IWIMUBHSSA-N
MW328.36 g/mol
LogP2.30
Rot. Bonds2

About methyl (10S,11S)-6-methoxy-7,14-dimethyl-13-oxo-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6,14-tetraene-1-carboxylate

methyl (10S,11S)-6-methoxy-7,14-dimethyl-13-oxo-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6,14-tetraene-1-carboxylate (PubChem CID 164672402) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is methyl (10S,11S)-6-methoxy-7,14-dimethyl-13-oxo-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6,14-tetraene-1-carboxylate.

Molecular Properties

Compound Namemethyl (10S,11S)-6-methoxy-7,14-dimethyl-13-oxo-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6,14-tetraene-1-carboxylate
PubChem CID164672402
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Namemethyl (10S,11S)-6-methoxy-7,14-dimethyl-13-oxo-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6,14-tetraene-1-carboxylate
SMILESCOC(=O)C12C(=O)O[C@H](C=C1C)[C@H]1Cc3c(ccc(OC)c3C)C12
InChIInChI=1S/C19H20O5/c1-9-7-15-13-8-12-10(2)14(22-3)6-5-11(12)16(13)19(9,17(20)23-4)18(21)24-15/h5-7,13,15-16H,8H2,1-4H3/t13-,15-,16?,19?/m1/s1
InChIKeyXDDCCOIAIZRNRA-IWIMUBHSSA-N
XLogP2.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (10S,11S)-6-methoxy-7,14-dimethyl-13-oxo-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6,14-tetraene-1-carboxylate with MolForge

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Related Compounds

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CID 164681216
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Frequently Asked Questions

What is the IUPAC name of methyl (10S,11S)-6-methoxy-7,14-dimethyl-13-oxo-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6,14-tetraene-1-carboxylate?
The IUPAC name of methyl (10S,11S)-6-methoxy-7,14-dimethyl-13-oxo-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6,14-tetraene-1-carboxylate (CID 164672402) is methyl (10S,11S)-6-methoxy-7,14-dimethyl-13-oxo-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6,14-tetraene-1-carboxylate.
What is the SMILES notation for methyl (10S,11S)-6-methoxy-7,14-dimethyl-13-oxo-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6,14-tetraene-1-carboxylate?
The canonical SMILES for methyl (10S,11S)-6-methoxy-7,14-dimethyl-13-oxo-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6,14-tetraene-1-carboxylate is COC(=O)C12C(=O)O[C@H](C=C1C)[C@H]1Cc3c(ccc(OC)c3C)C12.
What is the InChIKey of methyl (10S,11S)-6-methoxy-7,14-dimethyl-13-oxo-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6,14-tetraene-1-carboxylate?
The InChIKey is XDDCCOIAIZRNRA-IWIMUBHSSA-N. The full InChI is InChI=1S/C19H20O5/c1-9-7-15-13-8-12-10(2)14(22-3)6-5-11(12)16(13)19(9,17(20)23-4)18(21)24-15/h5-7,13,15-16H,8H2,1-4H3/t13-,15-,16?,19?/m1/s1.
What are the key properties of methyl (10S,11S)-6-methoxy-7,14-dimethyl-13-oxo-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6,14-tetraene-1-carboxylate?
methyl (10S,11S)-6-methoxy-7,14-dimethyl-13-oxo-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6,14-tetraene-1-carboxylate has a molecular weight of 328.36 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10S,11S)-6-methoxy-7,14-dimethyl-13-oxo-12-oxatetracyclo[9.2.2.02,10.03,8]pentadeca-3(8),4,6,14-tetraene-1-carboxylate is sourced from PubChem (CID 164672402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).