(2S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzylpent-4-en-1-one

C24H27NO2 — CID 10428677

IUPAC(2S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzylpent-4-en-1-one
SMILESC=CC[C@@H](Cc1ccccc1)C(=O)N1[C@H]2c3ccccc3C[C@H]2OC1(C)C
InChIInChI=1S/C24H27NO2/c1-4-10-19(15-17-11-6-5-7-12-17)23(26)25-22-20-14-9-8-13-18(20)16-21(22)27-24(25,2)3/h4-9,11-14,19,21-22H,1,10,15-16H2,2-3H3/t19-,21+,22-/m0/s1
InChIKeyOOJWXEPSOUBJEM-NNWRFLSQSA-N
MW361.49 g/mol
LogP4.68
Rot. Bonds5

About (2S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzylpent-4-en-1-one

(2S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzylpent-4-en-1-one (PubChem CID 10428677) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (2S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzylpent-4-en-1-one.

Molecular Properties

Compound Name(2S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzylpent-4-en-1-one
PubChem CID10428677
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name(2S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzylpent-4-en-1-one
SMILESC=CC[C@@H](Cc1ccccc1)C(=O)N1[C@H]2c3ccccc3C[C@H]2OC1(C)C
InChIInChI=1S/C24H27NO2/c1-4-10-19(15-17-11-6-5-7-12-17)23(26)25-22-20-14-9-8-13-18(20)16-21(22)27-24(25,2)3/h4-9,11-14,19,21-22H,1,10,15-16H2,2-3H3/t19-,21+,22-/m0/s1
InChIKeyOOJWXEPSOUBJEM-NNWRFLSQSA-N
XLogP4.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzylpent-4-en-1-one with MolForge

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Related Compounds

(1S,9R,11S)-11-(4-fluorophenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
CID 162644592
(1S,9R,11S)-11-(4-methylphenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
CID 162649026
(1S,9S,11R)-11-(4-fluorophenyl)-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
CID 162649644
(1S,9S,11S)-11-phenyl-10-oxa-15-azatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6-trien-14-one
CID 162673978
(1S,7S,9R)-7-phenyl-8-oxa-2-azatetracyclo[7.7.0.02,7.011,16]hexadeca-11,13,15-trien-3-one
CID 162677027
N-(N,O-Isopropylidene-(2R)-hydroxy indan-(1S)-YL)-(2R)-benzyl-(4S,5)-epoxy pentanamide
CID 9907740
(2S,3S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoropentane-1,4-dione
CID 15513619
(2S,3R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoropentane-1,4-dione
CID 15513620
(2S,3S,4R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one
CID 15513621
(2S,3R,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one
CID 15513622
(2S,3S,4S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one
CID 15513623
(2S,3R,4R)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzyl-5-chloro-3-fluoro-4-hydroxypentan-1-one
CID 15513624

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzylpent-4-en-1-one?
The IUPAC name of (2S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzylpent-4-en-1-one (CID 10428677) is (2S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzylpent-4-en-1-one.
What is the SMILES notation for (2S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzylpent-4-en-1-one?
The canonical SMILES for (2S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzylpent-4-en-1-one is C=CC[C@@H](Cc1ccccc1)C(=O)N1[C@H]2c3ccccc3C[C@H]2OC1(C)C.
What is the InChIKey of (2S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzylpent-4-en-1-one?
The InChIKey is OOJWXEPSOUBJEM-NNWRFLSQSA-N. The full InChI is InChI=1S/C24H27NO2/c1-4-10-19(15-17-11-6-5-7-12-17)23(26)25-22-20-14-9-8-13-18(20)16-21(22)27-24(25,2)3/h4-9,11-14,19,21-22H,1,10,15-16H2,2-3H3/t19-,21+,22-/m0/s1.
What are the key properties of (2S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzylpent-4-en-1-one?
(2S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzylpent-4-en-1-one has a molecular weight of 361.49 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3aR,8bS)-2,2-dimethyl-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-1-yl]-2-benzylpent-4-en-1-one is sourced from PubChem (CID 10428677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).