ethyl (1R,8R,8aR)-8-hydroxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate

C17H26O3 — CID 11022245

IUPACethyl (1R,8R,8aR)-8-hydroxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(C)=CC=C2C(C)(C)CC[C@@H](O)[C@@]21C
InChIInChI=1S/C17H26O3/c1-6-20-15(19)14-11(2)7-8-12-16(3,4)10-9-13(18)17(12,14)5/h7-8,13-14,18H,6,9-10H2,1-5H3/t13-,14+,17-/m1/s1
InChIKeyVCGQJHANMZLAQH-JKIFEVAISA-N
MW278.39 g/mol
LogP3.24
Rot. Bonds2

About ethyl (1R,8R,8aR)-8-hydroxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate

ethyl (1R,8R,8aR)-8-hydroxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate (PubChem CID 11022245) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl (1R,8R,8aR)-8-hydroxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,8R,8aR)-8-hydroxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate
PubChem CID11022245
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl (1R,8R,8aR)-8-hydroxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate
SMILESCCOC(=O)[C@@H]1C(C)=CC=C2C(C)(C)CC[C@@H](O)[C@@]21C
InChIInChI=1S/C17H26O3/c1-6-20-15(19)14-11(2)7-8-12-16(3,4)10-9-13(18)17(12,14)5/h7-8,13-14,18H,6,9-10H2,1-5H3/t13-,14+,17-/m1/s1
InChIKeyVCGQJHANMZLAQH-JKIFEVAISA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (1R,8R,8aR)-8-hydroxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,8R,8aR)-8-hydroxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate?
The IUPAC name of ethyl (1R,8R,8aR)-8-hydroxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate (CID 11022245) is ethyl (1R,8R,8aR)-8-hydroxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1R,8R,8aR)-8-hydroxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate?
The canonical SMILES for ethyl (1R,8R,8aR)-8-hydroxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate is CCOC(=O)[C@@H]1C(C)=CC=C2C(C)(C)CC[C@@H](O)[C@@]21C.
What is the InChIKey of ethyl (1R,8R,8aR)-8-hydroxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate?
The InChIKey is VCGQJHANMZLAQH-JKIFEVAISA-N. The full InChI is InChI=1S/C17H26O3/c1-6-20-15(19)14-11(2)7-8-12-16(3,4)10-9-13(18)17(12,14)5/h7-8,13-14,18H,6,9-10H2,1-5H3/t13-,14+,17-/m1/s1.
What are the key properties of ethyl (1R,8R,8aR)-8-hydroxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate?
ethyl (1R,8R,8aR)-8-hydroxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,8R,8aR)-8-hydroxy-2,5,5,8a-tetramethyl-1,6,7,8-tetrahydronaphthalene-1-carboxylate is sourced from PubChem (CID 11022245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).