(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

C28H35NO2 — CID 59967186

IUPAC(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
SMILESCCCCCC#Cc1ccc([C@@H]2C3COC(C)(C)N3C(=O)[C@@H]2C(C)C)c2ccccc12
InChIInChI=1S/C28H35NO2/c1-6-7-8-9-10-13-20-16-17-23(22-15-12-11-14-21(20)22)26-24-18-31-28(4,5)29(24)27(30)25(26)19(2)3/h11-12,14-17,19,24-26H,6-9,18H2,1-5H3/t24?,25-,26-/m1/s1
InChIKeyCJFOXEFADVGJSA-KPRFIHOGSA-N
MW417.59 g/mol
LogP6.10
Rot. Bonds5

About (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

(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 (PubChem CID 59967186) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59967186
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Name(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
SMILESCCCCCC#Cc1ccc([C@@H]2C3COC(C)(C)N3C(=O)[C@@H]2C(C)C)c2ccccc12
InChIInChI=1S/C28H35NO2/c1-6-7-8-9-10-13-20-16-17-23(22-15-12-11-14-21(20)22)26-24-18-31-28(4,5)29(24)27(30)25(26)19(2)3/h11-12,14-17,19,24-26H,6-9,18H2,1-5H3/t24?,25-,26-/m1/s1
InChIKeyCJFOXEFADVGJSA-KPRFIHOGSA-N
XLogP6.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (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 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
octyl (2S,3aS,6aS)-1-(4-naphthalen-2-ylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylate
CID 14699679
(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-hydroxy-3,3-dimethyl-7-naphthalen-1-yl-6-propan-2-yl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 59967187
(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)-7-hydroxy-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 59967192
(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
4-[(7S,8R)-7-hydroxy-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]naphthalene-1-carbonitrile
CID 71101759
4-[(8R)-7-hydroxy-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]naphthalene-1-carbonitrile
CID 71101761
Ethane;13-oxa-15-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3,5,7,9-pentaen-16-one
CID 141852455
(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;(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 158133468

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCC#Cc1ccc([C@@H]2C3COC(C)(C)N3C(=O)[C@@H]2C(C)C)c2ccccc12.
What is the InChIKey of (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?
The InChIKey is CJFOXEFADVGJSA-KPRFIHOGSA-N. The full InChI is InChI=1S/C28H35NO2/c1-6-7-8-9-10-13-20-16-17-23(22-15-12-11-14-21(20)22)26-24-18-31-28(4,5)29(24)27(30)25(26)19(2)3/h11-12,14-17,19,24-26H,6-9,18H2,1-5H3/t24?,25-,26-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 417.59 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59967186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).