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

C23H38O3 — CID 73356863

IUPAC[(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-2-enyl] propanoate
SMILESCCC(=O)OC/C=C(\C)C[C@@H](O)[C@@]1(C)[C@H](C)CC=C2[C@@H]1CCCC2(C)C
InChIInChI=1S/C23H38O3/c1-7-21(25)26-14-12-16(2)15-20(24)23(6)17(3)10-11-18-19(23)9-8-13-22(18,4)5/h11-12,17,19-20,24H,7-10,13-15H2,1-6H3/b16-12+/t17-,19+,20-,23+/m1/s1
InChIKeyIKNWTYPWLJXJDD-MKPCVQRSSA-N
MW362.55 g/mol
LogP5.44
Rot. Bonds6

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

[(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-2-enyl] propanoate (PubChem CID 73356863) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is [(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-2-enyl] propanoate.

Molecular Properties

Compound Name[(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-2-enyl] propanoate
PubChem CID73356863
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name[(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-2-enyl] propanoate
SMILESCCC(=O)OC/C=C(\C)C[C@@H](O)[C@@]1(C)[C@H](C)CC=C2[C@@H]1CCCC2(C)C
InChIInChI=1S/C23H38O3/c1-7-21(25)26-14-12-16(2)15-20(24)23(6)17(3)10-11-18-19(23)9-8-13-22(18,4)5/h11-12,17,19-20,24H,7-10,13-15H2,1-6H3/b16-12+/t17-,19+,20-,23+/m1/s1
InChIKeyIKNWTYPWLJXJDD-MKPCVQRSSA-N
XLogP5.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-2-enyl] propanoate?
The IUPAC name of [(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-2-enyl] propanoate (CID 73356863) is [(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-2-enyl] propanoate.
What is the SMILES notation for [(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-2-enyl] propanoate?
The canonical SMILES for [(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-2-enyl] propanoate is CCC(=O)OC/C=C(\C)C[C@@H](O)[C@@]1(C)[C@H](C)CC=C2[C@@H]1CCCC2(C)C.
What is the InChIKey of [(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-2-enyl] propanoate?
The InChIKey is IKNWTYPWLJXJDD-MKPCVQRSSA-N. The full InChI is InChI=1S/C23H38O3/c1-7-21(25)26-14-12-16(2)15-20(24)23(6)17(3)10-11-18-19(23)9-8-13-22(18,4)5/h11-12,17,19-20,24H,7-10,13-15H2,1-6H3/b16-12+/t17-,19+,20-,23+/m1/s1.
What are the key properties of [(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-2-enyl] propanoate?
[(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-2-enyl] propanoate has a molecular weight of 362.55 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-2-enyl] propanoate is sourced from PubChem (CID 73356863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).