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

C31H56O2 — CID 139584927

IUPAC[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H]1C(C)=CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C31H56O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29(32)33-25-27-26(2)21-22-28-30(3,4)23-19-24-31(27,28)5/h21,27-28H,6-20,22-25H2,1-5H3/t27-,28?,31+/m0/s1
InChIKeyBWVORMIFCYNAQK-NNNMJZHGSA-N
MW460.79 g/mol
LogP9.81
Rot. Bonds16

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

[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl hexadecanoate (PubChem CID 139584927) has the molecular formula C31H56O2 and a molecular weight of 460.79 g/mol. Its IUPAC name is [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl hexadecanoate.

Molecular Properties

Compound Name[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl hexadecanoate
PubChem CID139584927
Molecular FormulaC31H56O2
Molecular Weight460.79 g/mol
Exact Mass460.43
IUPAC Name[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H]1C(C)=CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C31H56O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29(32)33-25-27-26(2)21-22-28-30(3,4)23-19-24-31(27,28)5/h21,27-28H,6-20,22-25H2,1-5H3/t27-,28?,31+/m0/s1
InChIKeyBWVORMIFCYNAQK-NNNMJZHGSA-N
XLogP9.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 hexadecanoate?
The IUPAC name of [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl hexadecanoate (CID 139584927) is [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl hexadecanoate.
What is the SMILES notation for [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl hexadecanoate?
The canonical SMILES for [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl hexadecanoate is CCCCCCCCCCCCCCCC(=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 hexadecanoate?
The InChIKey is BWVORMIFCYNAQK-NNNMJZHGSA-N. The full InChI is InChI=1S/C31H56O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-20-29(32)33-25-27-26(2)21-22-28-30(3,4)23-19-24-31(27,28)5/h21,27-28H,6-20,22-25H2,1-5H3/t27-,28?,31+/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 hexadecanoate?
[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl hexadecanoate has a molecular weight of 460.79 g/mol, XLogP of 9.81, 16 rotatable bonds, 0 hydrogen bond donors, and 2 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 hexadecanoate is sourced from PubChem (CID 139584927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).