methyl (2S)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]oxirane-2-carboxylate

C22H20O5 — CID 11279984

IUPACmethyl (2S)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]oxirane-2-carboxylate
SMILESCOC(=O)[C@]1([C@@]2(C(=O)OC)CC3c4ccccc4C2c2ccccc23)CO1
InChIInChI=1S/C22H20O5/c1-25-19(23)21(22(12-27-22)20(24)26-2)11-17-13-7-3-5-9-15(13)18(21)16-10-6-4-8-14(16)17/h3-10,17-18H,11-12H2,1-2H3/t17?,18?,21-,22-/m0/s1
InChIKeyXKONAJBSSOKGFV-OWXVKCJTSA-N
MW364.40 g/mol
LogP2.77
Rot. Bonds3

About methyl (2S)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]oxirane-2-carboxylate

methyl (2S)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]oxirane-2-carboxylate (PubChem CID 11279984) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl (2S)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]oxirane-2-carboxylate
PubChem CID11279984
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Namemethyl (2S)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]oxirane-2-carboxylate
SMILESCOC(=O)[C@]1([C@@]2(C(=O)OC)CC3c4ccccc4C2c2ccccc23)CO1
InChIInChI=1S/C22H20O5/c1-25-19(23)21(22(12-27-22)20(24)26-2)11-17-13-7-3-5-9-15(13)18(21)16-10-6-4-8-14(16)17/h3-10,17-18H,11-12H2,1-2H3/t17?,18?,21-,22-/m0/s1
InChIKeyXKONAJBSSOKGFV-OWXVKCJTSA-N
XLogP2.77
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]oxirane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]oxirane-2-carboxylate?
The IUPAC name of methyl (2S)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]oxirane-2-carboxylate (CID 11279984) is methyl (2S)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]oxirane-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]oxirane-2-carboxylate?
The canonical SMILES for methyl (2S)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]oxirane-2-carboxylate is COC(=O)[C@]1([C@@]2(C(=O)OC)CC3c4ccccc4C2c2ccccc23)CO1.
What is the InChIKey of methyl (2S)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]oxirane-2-carboxylate?
The InChIKey is XKONAJBSSOKGFV-OWXVKCJTSA-N. The full InChI is InChI=1S/C22H20O5/c1-25-19(23)21(22(12-27-22)20(24)26-2)11-17-13-7-3-5-9-15(13)18(21)16-10-6-4-8-14(16)17/h3-10,17-18H,11-12H2,1-2H3/t17?,18?,21-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]oxirane-2-carboxylate?
methyl (2S)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]oxirane-2-carboxylate has a molecular weight of 364.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]oxirane-2-carboxylate is sourced from PubChem (CID 11279984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).