[(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] benzoate

C27H38O3 — CID 73353788

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] benzoate
SMILESC/C(=C\COC(=O)c1ccccc1)C[C@@H](O)[C@@]1(C)[C@H](C)CC=C2[C@@H]1CCCC2(C)C
InChIInChI=1S/C27H38O3/c1-19(15-17-30-25(29)21-10-7-6-8-11-21)18-24(28)27(5)20(2)13-14-22-23(27)12-9-16-26(22,3)4/h6-8,10-11,14-15,20,23-24,28H,9,12-13,16-18H2,1-5H3/b19-15+/t20-,23+,24-,27+/m1/s1
InChIKeyIWRWLWUPGHVRFA-DUNNSWMWSA-N
MW410.60 g/mol
LogP6.34
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] benzoate

[(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] benzoate (PubChem CID 73353788) has the molecular formula C27H38O3 and a molecular weight of 410.60 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] benzoate.

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] benzoate
PubChem CID73353788
Molecular FormulaC27H38O3
Molecular Weight410.60 g/mol
Exact Mass410.28
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] benzoate
SMILESC/C(=C\COC(=O)c1ccccc1)C[C@@H](O)[C@@]1(C)[C@H](C)CC=C2[C@@H]1CCCC2(C)C
InChIInChI=1S/C27H38O3/c1-19(15-17-30-25(29)21-10-7-6-8-11-21)18-24(28)27(5)20(2)13-14-22-23(27)12-9-16-26(22,3)4/h6-8,10-11,14-15,20,23-24,28H,9,12-13,16-18H2,1-5H3/b19-15+/t20-,23+,24-,27+/m1/s1
InChIKeyIWRWLWUPGHVRFA-DUNNSWMWSA-N
XLogP6.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.34
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] benzoate 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] benzoate?
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] benzoate (CID 73353788) 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] benzoate.
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] benzoate?
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] benzoate is C/C(=C\COC(=O)c1ccccc1)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] benzoate?
The InChIKey is IWRWLWUPGHVRFA-DUNNSWMWSA-N. The full InChI is InChI=1S/C27H38O3/c1-19(15-17-30-25(29)21-10-7-6-8-11-21)18-24(28)27(5)20(2)13-14-22-23(27)12-9-16-26(22,3)4/h6-8,10-11,14-15,20,23-24,28H,9,12-13,16-18H2,1-5H3/b19-15+/t20-,23+,24-,27+/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] benzoate?
[(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] benzoate has a molecular weight of 410.60 g/mol, XLogP of 6.34, 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] benzoate is sourced from PubChem (CID 73353788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).