(3aR,5R,7S,7aR)-5-(2-methoxyphenyl)-1,3,3,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole

C18H27NO2 — CID 164580129

IUPAC(3aR,5R,7S,7aR)-5-(2-methoxyphenyl)-1,3,3,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
SMILESCOc1ccccc1[C@H]1C[C@@H]2[C@@H]([C@@H](C)C1)N(C)OC2(C)C
InChIInChI=1S/C18H27NO2/c1-12-10-13(14-8-6-7-9-16(14)20-5)11-15-17(12)19(4)21-18(15,2)3/h6-9,12-13,15,17H,10-11H2,1-5H3/t12-,13+,15+,17+/m0/s1
InChIKeyDESOSSAJGUNVLQ-TZDHZFECSA-N
MW289.42 g/mol
LogP3.85
Rot. Bonds2

About (3aR,5R,7S,7aR)-5-(2-methoxyphenyl)-1,3,3,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole

(3aR,5R,7S,7aR)-5-(2-methoxyphenyl)-1,3,3,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole (PubChem CID 164580129) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (3aR,5R,7S,7aR)-5-(2-methoxyphenyl)-1,3,3,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole.

Molecular Properties

Compound Name(3aR,5R,7S,7aR)-5-(2-methoxyphenyl)-1,3,3,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
PubChem CID164580129
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(3aR,5R,7S,7aR)-5-(2-methoxyphenyl)-1,3,3,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole
SMILESCOc1ccccc1[C@H]1C[C@@H]2[C@@H]([C@@H](C)C1)N(C)OC2(C)C
InChIInChI=1S/C18H27NO2/c1-12-10-13(14-8-6-7-9-16(14)20-5)11-15-17(12)19(4)21-18(15,2)3/h6-9,12-13,15,17H,10-11H2,1-5H3/t12-,13+,15+,17+/m0/s1
InChIKeyDESOSSAJGUNVLQ-TZDHZFECSA-N
XLogP3.85
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,5R,7S,7aR)-5-(2-methoxyphenyl)-1,3,3,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7S,7aR)-5-(2-methoxyphenyl)-1,3,3,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole?
The IUPAC name of (3aR,5R,7S,7aR)-5-(2-methoxyphenyl)-1,3,3,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole (CID 164580129) is (3aR,5R,7S,7aR)-5-(2-methoxyphenyl)-1,3,3,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole.
What is the SMILES notation for (3aR,5R,7S,7aR)-5-(2-methoxyphenyl)-1,3,3,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole?
The canonical SMILES for (3aR,5R,7S,7aR)-5-(2-methoxyphenyl)-1,3,3,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole is COc1ccccc1[C@H]1C[C@@H]2[C@@H]([C@@H](C)C1)N(C)OC2(C)C.
What is the InChIKey of (3aR,5R,7S,7aR)-5-(2-methoxyphenyl)-1,3,3,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole?
The InChIKey is DESOSSAJGUNVLQ-TZDHZFECSA-N. The full InChI is InChI=1S/C18H27NO2/c1-12-10-13(14-8-6-7-9-16(14)20-5)11-15-17(12)19(4)21-18(15,2)3/h6-9,12-13,15,17H,10-11H2,1-5H3/t12-,13+,15+,17+/m0/s1.
What are the key properties of (3aR,5R,7S,7aR)-5-(2-methoxyphenyl)-1,3,3,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole?
(3aR,5R,7S,7aR)-5-(2-methoxyphenyl)-1,3,3,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole has a molecular weight of 289.42 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7S,7aR)-5-(2-methoxyphenyl)-1,3,3,7-tetramethyl-3a,4,5,6,7,7a-hexahydro-2,1-benzoxazole is sourced from PubChem (CID 164580129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).