(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

C50H62N2O4 — CID 158133468

IUPAC(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
SMILESCCCCCC#Cc1ccc([C@@H]2C3COC(C)(C)N3C(=O)[C@@H]2C(C)C)c2ccccc12.Cc1ccc([C@@H]2C3COC(C)(C)N3C(=O)[C@@H]2C(C)C)c2ccccc12
InChIInChI=1S/C28H35NO2.C22H27NO2/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;1-13(2)19-20(18-12-25-22(4,5)23(18)21(19)24)17-11-10-14(3)15-8-6-7-9-16(15)17/h11-12,14-17,19,24-26H,6-9,18H2,1-5H3;6-11,13,18-20H,12H2,1-5H3/t24?,25-,26-;18?,19-,20-/m11/s1
InChIKeyFTBGNNKLADEYJY-ATEIXSTKSA-N
MW755.06 g/mol
LogP10.59
Rot. Bonds7

About (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

(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 (PubChem CID 158133468) has the molecular formula C50H62N2O4 and a molecular weight of 755.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID158133468
Molecular FormulaC50H62N2O4
Molecular Weight755.06 g/mol
Exact Mass754.47
IUPAC Name(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
SMILESCCCCCC#Cc1ccc([C@@H]2C3COC(C)(C)N3C(=O)[C@@H]2C(C)C)c2ccccc12.Cc1ccc([C@@H]2C3COC(C)(C)N3C(=O)[C@@H]2C(C)C)c2ccccc12
InChIInChI=1S/C28H35NO2.C22H27NO2/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;1-13(2)19-20(18-12-25-22(4,5)23(18)21(19)24)17-11-10-14(3)15-8-6-7-9-16(15)17/h11-12,14-17,19,24-26H,6-9,18H2,1-5H3;6-11,13,18-20H,12H2,1-5H3/t24?,25-,26-;18?,19-,20-/m11/s1
InChIKeyFTBGNNKLADEYJY-ATEIXSTKSA-N
XLogP10.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.06
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 59967195
(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;(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 157890375
(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;(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 158565275

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCC#Cc1ccc([C@@H]2C3COC(C)(C)N3C(=O)[C@@H]2C(C)C)c2ccccc12.Cc1ccc([C@@H]2C3COC(C)(C)N3C(=O)[C@@H]2C(C)C)c2ccccc12.
What is the InChIKey of (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?
The InChIKey is FTBGNNKLADEYJY-ATEIXSTKSA-N. The full InChI is InChI=1S/C28H35NO2.C22H27NO2/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;1-13(2)19-20(18-12-25-22(4,5)23(18)21(19)24)17-11-10-14(3)15-8-6-7-9-16(15)17/h11-12,14-17,19,24-26H,6-9,18H2,1-5H3;6-11,13,18-20H,12H2,1-5H3/t24?,25-,26-;18?,19-,20-/m11/s1.
What are the key properties of (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?
(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 has a molecular weight of 755.06 g/mol, XLogP of 10.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 158133468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).