methyl (2R,3R)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-methyloxirane-2-carboxylate

C23H22O5 — CID 10948850

IUPACmethyl (2R,3R)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-methyloxirane-2-carboxylate
SMILESCOC(=O)[C@]1([C@@]2(C(=O)OC)O[C@@H]2C)CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C23H22O5/c1-13-23(28-13,21(25)27-3)22(20(24)26-2)12-18-14-8-4-6-10-16(14)19(22)17-11-7-5-9-15(17)18/h4-11,13,18-19H,12H2,1-3H3/t13-,18?,19?,22+,23-/m1/s1
InChIKeyHJFCAIXAOGNSBL-KFIMMIAQSA-N
MW378.42 g/mol
LogP3.16
Rot. Bonds3

About methyl (2R,3R)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-methyloxirane-2-carboxylate

methyl (2R,3R)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-methyloxirane-2-carboxylate (PubChem CID 10948850) has the molecular formula C23H22O5 and a molecular weight of 378.42 g/mol. Its IUPAC name is methyl (2R,3R)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-methyloxirane-2-carboxylate
PubChem CID10948850
Molecular FormulaC23H22O5
Molecular Weight378.42 g/mol
Exact Mass378.15
IUPAC Namemethyl (2R,3R)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-methyloxirane-2-carboxylate
SMILESCOC(=O)[C@]1([C@@]2(C(=O)OC)O[C@@H]2C)CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C23H22O5/c1-13-23(28-13,21(25)27-3)22(20(24)26-2)12-18-14-8-4-6-10-16(14)19(22)17-11-7-5-9-15(17)18/h4-11,13,18-19H,12H2,1-3H3/t13-,18?,19?,22+,23-/m1/s1
InChIKeyHJFCAIXAOGNSBL-KFIMMIAQSA-N
XLogP3.16
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R,3R)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-methyloxirane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-methyloxirane-2-carboxylate?
The IUPAC name of methyl (2R,3R)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-methyloxirane-2-carboxylate (CID 10948850) is methyl (2R,3R)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-methyloxirane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-methyloxirane-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-methyloxirane-2-carboxylate is COC(=O)[C@]1([C@@]2(C(=O)OC)O[C@@H]2C)CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of methyl (2R,3R)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-methyloxirane-2-carboxylate?
The InChIKey is HJFCAIXAOGNSBL-KFIMMIAQSA-N. The full InChI is InChI=1S/C23H22O5/c1-13-23(28-13,21(25)27-3)22(20(24)26-2)12-18-14-8-4-6-10-16(14)19(22)17-11-7-5-9-15(17)18/h4-11,13,18-19H,12H2,1-3H3/t13-,18?,19?,22+,23-/m1/s1.
What are the key properties of methyl (2R,3R)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-methyloxirane-2-carboxylate?
methyl (2R,3R)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-methyloxirane-2-carboxylate has a molecular weight of 378.42 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-[(15R)-15-methoxycarbonyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]-3-methyloxirane-2-carboxylate is sourced from PubChem (CID 10948850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).