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

C22H36O3 — CID 46873593

IUPAC[(E,2R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)/C(C)=C/CO
InChIInChI=1S/C22H36O3/c1-15-8-9-20-21(4,5)11-7-12-22(20,6)18(15)14-19(25-17(3)24)16(2)10-13-23/h8,10,18-20,23H,7,9,11-14H2,1-6H3/b16-10+/t18-,19+,20-,22+/m0/s1
InChIKeyXXKXYCZWYIZXHT-VWVWAGKGSA-N
MW348.53 g/mol
LogP5.05
Rot. Bonds5

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

[(E,2R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl] acetate (PubChem CID 46873593) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is [(E,2R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E,2R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl] acetate
PubChem CID46873593
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name[(E,2R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl] acetate
SMILESCC(=O)O[C@H](C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)/C(C)=C/CO
InChIInChI=1S/C22H36O3/c1-15-8-9-20-21(4,5)11-7-12-22(20,6)18(15)14-19(25-17(3)24)16(2)10-13-23/h8,10,18-20,23H,7,9,11-14H2,1-6H3/b16-10+/t18-,19+,20-,22+/m0/s1
InChIKeyXXKXYCZWYIZXHT-VWVWAGKGSA-N
XLogP5.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(E,2R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl] acetate?
The IUPAC name of [(E,2R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl] acetate (CID 46873593) is [(E,2R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl] acetate.
What is the SMILES notation for [(E,2R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl] acetate?
The canonical SMILES for [(E,2R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl] acetate is CC(=O)O[C@H](C[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)/C(C)=C/CO.
What is the InChIKey of [(E,2R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl] acetate?
The InChIKey is XXKXYCZWYIZXHT-VWVWAGKGSA-N. The full InChI is InChI=1S/C22H36O3/c1-15-8-9-20-21(4,5)11-7-12-22(20,6)18(15)14-19(25-17(3)24)16(2)10-13-23/h8,10,18-20,23H,7,9,11-14H2,1-6H3/b16-10+/t18-,19+,20-,22+/m0/s1.
What are the key properties of [(E,2R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl] acetate?
[(E,2R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl] acetate has a molecular weight of 348.53 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2R)-1-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl] acetate is sourced from PubChem (CID 46873593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).