[(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate

C26H30O5 — CID 15958471

IUPAC[(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate
SMILESC=C1CC[C@H](OC(=O)C=C(C)C)C(C)(C)C1CCc1ccc2c(c1)C(=O)C1OC1C2=O
InChIInChI=1S/C26H30O5/c1-14(2)12-21(27)30-20-11-6-15(3)19(26(20,4)5)10-8-16-7-9-17-18(13-16)23(29)25-24(31-25)22(17)28/h7,9,12-13,19-20,24-25H,3,6,8,10-11H2,1-2,4-5H3/t19?,20-,24?,25?/m0/s1
InChIKeyBITOGWCSDFTKCY-PJZVPJHESA-N
MW422.52 g/mol
LogP4.64
Rot. Bonds5

About [(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate

[(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate (PubChem CID 15958471) has the molecular formula C26H30O5 and a molecular weight of 422.52 g/mol. Its IUPAC name is [(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate
PubChem CID15958471
Molecular FormulaC26H30O5
Molecular Weight422.52 g/mol
Exact Mass422.21
IUPAC Name[(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate
SMILESC=C1CC[C@H](OC(=O)C=C(C)C)C(C)(C)C1CCc1ccc2c(c1)C(=O)C1OC1C2=O
InChIInChI=1S/C26H30O5/c1-14(2)12-21(27)30-20-11-6-15(3)19(26(20,4)5)10-8-16-7-9-17-18(13-16)23(29)25-24(31-25)22(17)28/h7,9,12-13,19-20,24-25H,3,6,8,10-11H2,1-2,4-5H3/t19?,20-,24?,25?/m0/s1
InChIKeyBITOGWCSDFTKCY-PJZVPJHESA-N
XLogP4.64
TPSA72.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate?
The IUPAC name of [(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate (CID 15958471) is [(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate.
What is the SMILES notation for [(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate?
The canonical SMILES for [(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate is C=C1CC[C@H](OC(=O)C=C(C)C)C(C)(C)C1CCc1ccc2c(c1)C(=O)C1OC1C2=O.
What is the InChIKey of [(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate?
The InChIKey is BITOGWCSDFTKCY-PJZVPJHESA-N. The full InChI is InChI=1S/C26H30O5/c1-14(2)12-21(27)30-20-11-6-15(3)19(26(20,4)5)10-8-16-7-9-17-18(13-16)23(29)25-24(31-25)22(17)28/h7,9,12-13,19-20,24-25H,3,6,8,10-11H2,1-2,4-5H3/t19?,20-,24?,25?/m0/s1.
What are the key properties of [(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate?
[(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate has a molecular weight of 422.52 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[2-(2,7-dioxo-1a,7a-dihydronaphtho[2,3-b]oxiren-4-yl)ethyl]-2,2-dimethyl-4-methylidenecyclohexyl] 3-methylbut-2-enoate is sourced from PubChem (CID 15958471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).