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

C33H60O2 — CID 156580408

IUPAC[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H]1C(C)=CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C33H60O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31(34)35-27-29-28(2)23-24-30-32(3,4)25-21-26-33(29,30)5/h23,29-30H,6-22,24-27H2,1-5H3/t29-,30?,33+/m0/s1
InChIKeyFORDSCBVDCJMEH-CGAUKSQNSA-N
MW488.84 g/mol
LogP10.59
Rot. Bonds18

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

[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl octadecanoate (PubChem CID 156580408) has the molecular formula C33H60O2 and a molecular weight of 488.84 g/mol. Its IUPAC name is [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl octadecanoate.

Molecular Properties

Compound Name[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl octadecanoate
PubChem CID156580408
Molecular FormulaC33H60O2
Molecular Weight488.84 g/mol
Exact Mass488.46
IUPAC Name[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H]1C(C)=CCC2C(C)(C)CCC[C@@]21C
InChIInChI=1S/C33H60O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31(34)35-27-29-28(2)23-24-30-32(3,4)25-21-26-33(29,30)5/h23,29-30H,6-22,24-27H2,1-5H3/t29-,30?,33+/m0/s1
InChIKeyFORDSCBVDCJMEH-CGAUKSQNSA-N
XLogP10.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.84
LogP ≤ 510.59
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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Related Compounds

[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606
ethyl (1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalene-1-carboxylate
CID 101159544
[(1S,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 7478989
(1R,2S)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]propane-1,2,3-tricarboxylic acid
CID 139588628
[2-(hydroxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 23111091
3-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methoxy]-5-methylphenol
CID 123845529
8-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-one
CID 7075679
5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
CID 15923775
(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl acetate
CID 72751362
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl octanoate
CID 11230661
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl heptacosanoate
CID 71770385
[(Z)-[(E)-8-[(1R,4aR,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-6-methyloct-5-en-2-ylidene]amino]urea
CID 7662094

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 octadecanoate?
The IUPAC name of [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl octadecanoate (CID 156580408) is [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl octadecanoate.
What is the SMILES notation for [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl octadecanoate?
The canonical SMILES for [(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl octadecanoate is CCCCCCCCCCCCCCCCCC(=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 octadecanoate?
The InChIKey is FORDSCBVDCJMEH-CGAUKSQNSA-N. The full InChI is InChI=1S/C33H60O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31(34)35-27-29-28(2)23-24-30-32(3,4)25-21-26-33(29,30)5/h23,29-30H,6-22,24-27H2,1-5H3/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 octadecanoate?
[(1S,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl octadecanoate has a molecular weight of 488.84 g/mol, XLogP of 10.59, 18 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 octadecanoate is sourced from PubChem (CID 156580408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).