2-[(1S,2R,8aS)-2-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydronaphthalen-4a-ylium-1-yl]ethyl acetate

C18H31O3+ — CID 138965470

IUPAC2-[(1S,2R,8aS)-2-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydronaphthalen-4a-ylium-1-yl]ethyl acetate
SMILESCC(=O)OCC[C@@]1(C)[C@H]2CCCC(C)(C)[C+]2CC[C@@]1(C)O
InChIInChI=1S/C18H31O3/c1-13(19)21-12-11-17(4)15-7-6-9-16(2,3)14(15)8-10-18(17,5)20/h15,20H,6-12H2,1-5H3/q+1/t15-,17-,18+/m0/s1
InChIKeyKRWFVNCZHDJPKV-RYQLBKOJSA-N
MW295.44 g/mol
LogP3.89
Rot. Bonds3

About 2-[(1S,2R,8aS)-2-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydronaphthalen-4a-ylium-1-yl]ethyl acetate

2-[(1S,2R,8aS)-2-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydronaphthalen-4a-ylium-1-yl]ethyl acetate (PubChem CID 138965470) has the molecular formula C18H31O3+ and a molecular weight of 295.44 g/mol. Its IUPAC name is 2-[(1S,2R,8aS)-2-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydronaphthalen-4a-ylium-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(1S,2R,8aS)-2-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydronaphthalen-4a-ylium-1-yl]ethyl acetate
PubChem CID138965470
Molecular FormulaC18H31O3+
Molecular Weight295.44 g/mol
Exact Mass295.23
IUPAC Name2-[(1S,2R,8aS)-2-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydronaphthalen-4a-ylium-1-yl]ethyl acetate
SMILESCC(=O)OCC[C@@]1(C)[C@H]2CCCC(C)(C)[C+]2CC[C@@]1(C)O
InChIInChI=1S/C18H31O3/c1-13(19)21-12-11-17(4)15-7-6-9-16(2,3)14(15)8-10-18(17,5)20/h15,20H,6-12H2,1-5H3/q+1/t15-,17-,18+/m0/s1
InChIKeyKRWFVNCZHDJPKV-RYQLBKOJSA-N
XLogP3.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[(1S,2R,8aS)-2-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydronaphthalen-4a-ylium-1-yl]ethyl acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,8aS)-2-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydronaphthalen-4a-ylium-1-yl]ethyl acetate?
The IUPAC name of 2-[(1S,2R,8aS)-2-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydronaphthalen-4a-ylium-1-yl]ethyl acetate (CID 138965470) is 2-[(1S,2R,8aS)-2-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydronaphthalen-4a-ylium-1-yl]ethyl acetate.
What is the SMILES notation for 2-[(1S,2R,8aS)-2-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydronaphthalen-4a-ylium-1-yl]ethyl acetate?
The canonical SMILES for 2-[(1S,2R,8aS)-2-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydronaphthalen-4a-ylium-1-yl]ethyl acetate is CC(=O)OCC[C@@]1(C)[C@H]2CCCC(C)(C)[C+]2CC[C@@]1(C)O.
What is the InChIKey of 2-[(1S,2R,8aS)-2-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydronaphthalen-4a-ylium-1-yl]ethyl acetate?
The InChIKey is KRWFVNCZHDJPKV-RYQLBKOJSA-N. The full InChI is InChI=1S/C18H31O3/c1-13(19)21-12-11-17(4)15-7-6-9-16(2,3)14(15)8-10-18(17,5)20/h15,20H,6-12H2,1-5H3/q+1/t15-,17-,18+/m0/s1.
What are the key properties of 2-[(1S,2R,8aS)-2-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydronaphthalen-4a-ylium-1-yl]ethyl acetate?
2-[(1S,2R,8aS)-2-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydronaphthalen-4a-ylium-1-yl]ethyl acetate has a molecular weight of 295.44 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,8aS)-2-hydroxy-1,2,5,5-tetramethyl-3,4,6,7,8,8a-hexahydronaphthalen-4a-ylium-1-yl]ethyl acetate is sourced from PubChem (CID 138965470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).