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

C24H22O5 — CID 101268085

IUPACmethyl 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
SMILESCC[C@@H]1OC(=O)[C@]2(C3(C(=O)OC)CC4c5ccccc5C3c3ccccc34)O[C@H]12
InChIInChI=1S/C24H22O5/c1-3-18-20-24(29-20,22(26)28-18)23(21(25)27-2)12-17-13-8-4-6-10-15(13)19(23)16-11-7-5-9-14(16)17/h4-11,17-20H,3,12H2,1-2H3/t17?,18-,19?,20+,23?,24+/m0/s1
InChIKeyUACCHUOSGHCLLR-VGCWEDFKSA-N
MW390.44 g/mol
LogP3.30
Rot. Bonds3

About 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

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 (PubChem CID 101268085) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID101268085
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Namemethyl 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
SMILESCC[C@@H]1OC(=O)[C@]2(C3(C(=O)OC)CC4c5ccccc5C3c3ccccc34)O[C@H]12
InChIInChI=1S/C24H22O5/c1-3-18-20-24(29-20,22(26)28-18)23(21(25)27-2)12-17-13-8-4-6-10-15(13)19(23)16-11-7-5-9-14(16)17/h4-11,17-20H,3,12H2,1-2H3/t17?,18-,19?,20+,23?,24+/m0/s1
InChIKeyUACCHUOSGHCLLR-VGCWEDFKSA-N
XLogP3.30
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1OC(=O)[C@]2(C3(C(=O)OC)CC4c5ccccc5C3c3ccccc34)O[C@H]12.
What is the InChIKey of 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?
The InChIKey is UACCHUOSGHCLLR-VGCWEDFKSA-N. The full InChI is InChI=1S/C24H22O5/c1-3-18-20-24(29-20,22(26)28-18)23(21(25)27-2)12-17-13-8-4-6-10-15(13)19(23)16-11-7-5-9-14(16)17/h4-11,17-20H,3,12H2,1-2H3/t17?,18-,19?,20+,23?,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 390.44 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101268085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).