2-[(1R)-6-methoxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C24H32O5 — CID 15276244

IUPAC2-[(1R)-6-methoxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOc1cc2c(cc1C)[C@@H](CCOC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)CCC2
InChIInChI=1S/C24H32O5/c1-15-13-18-16(7-6-8-17(18)14-19(15)27-5)9-12-28-21(26)24-11-10-23(4,20(25)29-24)22(24,2)3/h13-14,16H,6-12H2,1-5H3/t16-,23+,24-/m1/s1
InChIKeyYERJQQFEVFBOAJ-QQTNTEGQSA-N
MW400.52 g/mol
LogP4.48
Rot. Bonds5

About 2-[(1R)-6-methoxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

2-[(1R)-6-methoxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 15276244) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[(1R)-6-methoxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name2-[(1R)-6-methoxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID15276244
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name2-[(1R)-6-methoxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCOc1cc2c(cc1C)[C@@H](CCOC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)CCC2
InChIInChI=1S/C24H32O5/c1-15-13-18-16(7-6-8-17(18)14-19(15)27-5)9-12-28-21(26)24-11-10-23(4,20(25)29-24)22(24,2)3/h13-14,16H,6-12H2,1-5H3/t16-,23+,24-/m1/s1
InChIKeyYERJQQFEVFBOAJ-QQTNTEGQSA-N
XLogP4.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(1R)-6-methoxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-6-methoxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of 2-[(1R)-6-methoxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 15276244) is 2-[(1R)-6-methoxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for 2-[(1R)-6-methoxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for 2-[(1R)-6-methoxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is COc1cc2c(cc1C)[C@@H](CCOC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)CCC2.
What is the InChIKey of 2-[(1R)-6-methoxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is YERJQQFEVFBOAJ-QQTNTEGQSA-N. The full InChI is InChI=1S/C24H32O5/c1-15-13-18-16(7-6-8-17(18)14-19(15)27-5)9-12-28-21(26)24-11-10-23(4,20(25)29-24)22(24,2)3/h13-14,16H,6-12H2,1-5H3/t16-,23+,24-/m1/s1.
What are the key properties of 2-[(1R)-6-methoxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
2-[(1R)-6-methoxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 400.52 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-6-methoxy-7-methyl-1,2,3,4-tetrahydronaphthalen-1-yl]ethyl (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 15276244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).