[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 6-oxooctadecanoate

C33H58O3 — CID 139588267

IUPAC[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 6-oxooctadecanoate
SMILESCCCCCCCCCCCCC(=O)CCCCC(=O)OC[C@H]1C(C)=CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C33H58O3/c1-6-7-8-9-10-11-12-13-14-15-19-28(34)20-16-17-21-31(35)36-26-29-27(2)22-23-30-32(3,4)24-18-25-33(29,30)5/h22,29-30H,6-21,23-26H2,1-5H3/t29-,30?,33+/m0/s1
InChIKeyIDEOKXRBQCNLQH-CGAUKSQNSA-N
MW502.82 g/mol
LogP9.77
Rot. Bonds18

About [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 6-oxooctadecanoate

[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 6-oxooctadecanoate (PubChem CID 139588267) has the molecular formula C33H58O3 and a molecular weight of 502.82 g/mol. Its IUPAC name is [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 6-oxooctadecanoate.

Molecular Properties

Compound Name[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 6-oxooctadecanoate
PubChem CID139588267
Molecular FormulaC33H58O3
Molecular Weight502.82 g/mol
Exact Mass502.44
IUPAC Name[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 6-oxooctadecanoate
SMILESCCCCCCCCCCCCC(=O)CCCCC(=O)OC[C@H]1C(C)=CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C33H58O3/c1-6-7-8-9-10-11-12-13-14-15-19-28(34)20-16-17-21-31(35)36-26-29-27(2)22-23-30-32(3,4)24-18-25-33(29,30)5/h22,29-30H,6-21,23-26H2,1-5H3/t29-,30?,33+/m0/s1
InChIKeyIDEOKXRBQCNLQH-CGAUKSQNSA-N
XLogP9.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.82
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 6-oxooctadecanoate?
The IUPAC name of [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 6-oxooctadecanoate (CID 139588267) is [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 6-oxooctadecanoate.
What is the SMILES notation for [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 6-oxooctadecanoate?
The canonical SMILES for [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 6-oxooctadecanoate is CCCCCCCCCCCCC(=O)CCCCC(=O)OC[C@H]1C(C)=CCC2C(C)(C)CCC[C@@]21C.
What is the InChIKey of [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 6-oxooctadecanoate?
The InChIKey is IDEOKXRBQCNLQH-CGAUKSQNSA-N. The full InChI is InChI=1S/C33H58O3/c1-6-7-8-9-10-11-12-13-14-15-19-28(34)20-16-17-21-31(35)36-26-29-27(2)22-23-30-32(3,4)24-18-25-33(29,30)5/h22,29-30H,6-21,23-26H2,1-5H3/t29-,30?,33+/m0/s1.
What are the key properties of [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 6-oxooctadecanoate?
[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 6-oxooctadecanoate has a molecular weight of 502.82 g/mol, XLogP of 9.77, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl 6-oxooctadecanoate is sourced from PubChem (CID 139588267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).