methyl (15R)-15-[(1S,4S,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 134931148

IUPACmethyl (15R)-15-[(1S,4S,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-/m0/s1
InChIKeyOEFCUKQYLQVPOY-YEFWSLMBSA-N
MW438.48 g/mol
LogP4.26
Rot. Bonds3

About methyl (15R)-15-[(1S,4S,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,4S,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 134931148) has the molecular formula C28H22O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl (15R)-15-[(1S,4S,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,4S,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 CID134931148
Molecular FormulaC28H22O5
Molecular Weight438.48 g/mol
Exact Mass438.15
IUPAC Namemethyl (15R)-15-[(1S,4S,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-/m0/s1
InChIKeyOEFCUKQYLQVPOY-YEFWSLMBSA-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,4S,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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Frequently Asked Questions

What is the IUPAC name of methyl (15R)-15-[(1S,4S,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,4S,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 134931148) is methyl (15R)-15-[(1S,4S,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,4S,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,4S,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,4S,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-YEFWSLMBSA-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-/m0/s1.
What are the key properties of methyl (15R)-15-[(1S,4S,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,4S,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,4S,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 134931148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).