methyl (15R)-15-[(1S,4R,5S)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

C28H22O5 — CID 10950215

IUPACmethyl (15R)-15-[(1S,4R,5S)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESCOC(=O)[C@]1([C@]23O[C@H]2[C@@H](c2ccccc2)OC3=O)CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C28H22O5/c1-31-25(29)27(28-24(33-28)23(32-26(28)30)16-9-3-2-4-10-16)15-21-17-11-5-7-13-19(17)22(27)20-14-8-6-12-18(20)21/h2-14,21-24H,15H2,1H3/t21?,22?,23-,24+,27+,28+/m1/s1
InChIKeyOEFCUKQYLQVPOY-PIMMQODHSA-N
MW438.48 g/mol
LogP4.26
Rot. Bonds3

About methyl (15R)-15-[(1S,4R,5S)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate

methyl (15R)-15-[(1S,4R,5S)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (PubChem CID 10950215) has the molecular formula C28H22O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl (15R)-15-[(1S,4R,5S)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.

Molecular Properties

Compound Namemethyl (15R)-15-[(1S,4R,5S)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
PubChem CID10950215
Molecular FormulaC28H22O5
Molecular Weight438.48 g/mol
Exact Mass438.15
IUPAC Namemethyl (15R)-15-[(1S,4R,5S)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
SMILESCOC(=O)[C@]1([C@]23O[C@H]2[C@@H](c2ccccc2)OC3=O)CC2c3ccccc3C1c1ccccc12
InChIInChI=1S/C28H22O5/c1-31-25(29)27(28-24(33-28)23(32-26(28)30)16-9-3-2-4-10-16)15-21-17-11-5-7-13-19(17)22(27)20-14-8-6-12-18(20)21/h2-14,21-24H,15H2,1H3/t21?,22?,23-,24+,27+,28+/m1/s1
InChIKeyOEFCUKQYLQVPOY-PIMMQODHSA-N
XLogP4.26
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (15R)-15-[(1S,4R,5S)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate with MolForge

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Related Compounds

benzyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-15-oxospiro[14-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-16,2'-oxirane]-5-carboxylate
CID 57396589
benzyl (1R,4S,5R,9R,10S,13R,14S)-13-hydroxy-5,9-dimethyl-15-oxospiro[16-oxatetracyclo[11.3.1.01,10.04,9]heptadecane-14,2'-oxirane]-5-carboxylate
CID 57398363
[(1S,2R,5S,6S,7S,9R)-5-acetyloxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] (2S,3S)-3-phenyloxirane-2-carboxylate
CID 97543951
methyl 15-[(1R,4S,5R)-4-ethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 101268085
d-Glucuronosylbenzo(a)pyrene
CID 129711924
methyl (15R)-15-[(1R,4S,5R)-4-ethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 10937999
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
methyl (15R)-15-[(1S,4R,5S)-4-ethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 10971170
methyl (15R)-15-[(1R,4S,5R)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 11059215
methyl (15R)-15-[(1S,4S,5S)-4-ethyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 11111921
methyl (2R)-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 11199319
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

Frequently Asked Questions

What is the IUPAC name of methyl (15R)-15-[(1S,4R,5S)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The IUPAC name of methyl (15R)-15-[(1S,4R,5S)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate (CID 10950215) is methyl (15R)-15-[(1S,4R,5S)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate.
What is the SMILES notation for methyl (15R)-15-[(1S,4R,5S)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The canonical SMILES for methyl (15R)-15-[(1S,4R,5S)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is COC(=O)[C@]1([C@]23O[C@H]2[C@@H](c2ccccc2)OC3=O)CC2c3ccccc3C1c1ccccc12.
What is the InChIKey of methyl (15R)-15-[(1S,4R,5S)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
The InChIKey is OEFCUKQYLQVPOY-PIMMQODHSA-N. The full InChI is InChI=1S/C28H22O5/c1-31-25(29)27(28-24(33-28)23(32-26(28)30)16-9-3-2-4-10-16)15-21-17-11-5-7-13-19(17)22(27)20-14-8-6-12-18(20)21/h2-14,21-24H,15H2,1H3/t21?,22?,23-,24+,27+,28+/m1/s1.
What are the key properties of methyl (15R)-15-[(1S,4R,5S)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate?
methyl (15R)-15-[(1S,4R,5S)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate has a molecular weight of 438.48 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (15R)-15-[(1S,4R,5S)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate is sourced from PubChem (CID 10950215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).