(7aS)-3,3-dimethyl-6,6-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

C40H61NO2 — CID 11456062

IUPAC(7aS)-3,3-dimethyl-6,6-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)c1cc(C(C)C)c(CC2(Cc3c(C(C)C)cc(C(C)C)cc3C(C)C)C[C@H]3COC(C)(C)N3C2=O)c(C(C)C)c1
InChIInChI=1S/C40H61NO2/c1-23(2)29-15-32(25(5)6)36(33(16-29)26(7)8)20-40(19-31-22-43-39(13,14)41(31)38(40)42)21-37-34(27(9)10)17-30(24(3)4)18-35(37)28(11)12/h15-18,23-28,31H,19-22H2,1-14H3/t31-/m0/s1
InChIKeyXQDCOWTYIBOFPO-HKBQPEDESA-N
MW587.93 g/mol
LogP10.57
Rot. Bonds10

About (7aS)-3,3-dimethyl-6,6-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one

(7aS)-3,3-dimethyl-6,6-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 11456062) has the molecular formula C40H61NO2 and a molecular weight of 587.93 g/mol. Its IUPAC name is (7aS)-3,3-dimethyl-6,6-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.

Molecular Properties

Compound Name(7aS)-3,3-dimethyl-6,6-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
PubChem CID11456062
Molecular FormulaC40H61NO2
Molecular Weight587.93 g/mol
Exact Mass587.47
IUPAC Name(7aS)-3,3-dimethyl-6,6-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
SMILESCC(C)c1cc(C(C)C)c(CC2(Cc3c(C(C)C)cc(C(C)C)cc3C(C)C)C[C@H]3COC(C)(C)N3C2=O)c(C(C)C)c1
InChIInChI=1S/C40H61NO2/c1-23(2)29-15-32(25(5)6)36(33(16-29)26(7)8)20-40(19-31-22-43-39(13,14)41(31)38(40)42)21-37-34(27(9)10)17-30(24(3)4)18-35(37)28(11)12/h15-18,23-28,31H,19-22H2,1-14H3/t31-/m0/s1
InChIKeyXQDCOWTYIBOFPO-HKBQPEDESA-N
XLogP10.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.93
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (7aS)-3,3-dimethyl-6,6-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one with MolForge

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Related Compounds

(6S,7S)-7-fluoro-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 59967189
(2R)-1-[(4R)-4-benzyl-1,3-oxazolidin-3-yl]-2-[(4-tert-butylphenyl)methyl]-3-methylbutan-1-one
CID 57478819
(6S,7R,7aS)-3,3,6-trimethyl-7-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59034701
(6R,7R)-7-(4-hept-1-ynylnaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59967186
(6R,7R)-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59967191
(6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59967195
3,3-Dimethyl-6-phenyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 70073707
(3R,6R,7aR)-3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-7a-[(4-phenylphenyl)methyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
CID 167130948
(3S,6S,7aR)-6-benzyl-6-butyl-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 10065541
(3S,6S,7aR)-6-benzyl-6-but-3-enyl-7a-methyl-3-propan-2-yl-3,7-dihydro-2H-pyrrolo[2,1-b][1,3]oxazol-5-one
CID 10245901
(3R,7aR)-3-tert-butyl-6,6-diphenyl-3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-5,7-dione
CID 10689151
(7aS)-3,3-dimethyl-6,6-bis[(2,4,6-trimethylphenyl)methyl]-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 11189319

Frequently Asked Questions

What is the IUPAC name of (7aS)-3,3-dimethyl-6,6-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The IUPAC name of (7aS)-3,3-dimethyl-6,6-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one (CID 11456062) is (7aS)-3,3-dimethyl-6,6-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one.
What is the SMILES notation for (7aS)-3,3-dimethyl-6,6-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The canonical SMILES for (7aS)-3,3-dimethyl-6,6-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is CC(C)c1cc(C(C)C)c(CC2(Cc3c(C(C)C)cc(C(C)C)cc3C(C)C)C[C@H]3COC(C)(C)N3C2=O)c(C(C)C)c1.
What is the InChIKey of (7aS)-3,3-dimethyl-6,6-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
The InChIKey is XQDCOWTYIBOFPO-HKBQPEDESA-N. The full InChI is InChI=1S/C40H61NO2/c1-23(2)29-15-32(25(5)6)36(33(16-29)26(7)8)20-40(19-31-22-43-39(13,14)41(31)38(40)42)21-37-34(27(9)10)17-30(24(3)4)18-35(37)28(11)12/h15-18,23-28,31H,19-22H2,1-14H3/t31-/m0/s1.
What are the key properties of (7aS)-3,3-dimethyl-6,6-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one?
(7aS)-3,3-dimethyl-6,6-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 587.93 g/mol, XLogP of 10.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-3,3-dimethyl-6,6-bis[[2,4,6-tri(propan-2-yl)phenyl]methyl]-7,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 11456062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).