methyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate

C23H32O3 — CID 15819462

IUPACmethyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(C[C@H]2C(C)=CC[C@H]3C(C)(C)CCC[C@]23C)c1
InChIInChI=1S/C23H32O3/c1-15-7-10-20-22(2,3)11-6-12-23(20,4)18(15)14-17-13-16(21(25)26-5)8-9-19(17)24/h7-9,13,18,20,24H,6,10-12,14H2,1-5H3/t18-,20-,23+/m0/s1
InChIKeyABUPJXVKVVYCOX-GREBRCKQSA-N
MW356.51 g/mol
LogP5.52
Rot. Bonds3

About methyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate

methyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate (PubChem CID 15819462) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is methyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate
PubChem CID15819462
Molecular FormulaC23H32O3
Molecular Weight356.51 g/mol
Exact Mass356.24
IUPAC Namemethyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate
SMILESCOC(=O)c1ccc(O)c(C[C@H]2C(C)=CC[C@H]3C(C)(C)CCC[C@]23C)c1
InChIInChI=1S/C23H32O3/c1-15-7-10-20-22(2,3)11-6-12-23(20,4)18(15)14-17-13-16(21(25)26-5)8-9-19(17)24/h7-9,13,18,20,24H,6,10-12,14H2,1-5H3/t18-,20-,23+/m0/s1
InChIKeyABUPJXVKVVYCOX-GREBRCKQSA-N
XLogP5.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate?
The IUPAC name of methyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate (CID 15819462) is methyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate?
The canonical SMILES for methyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate is COC(=O)c1ccc(O)c(C[C@H]2C(C)=CC[C@H]3C(C)(C)CCC[C@]23C)c1.
What is the InChIKey of methyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate?
The InChIKey is ABUPJXVKVVYCOX-GREBRCKQSA-N. The full InChI is InChI=1S/C23H32O3/c1-15-7-10-20-22(2,3)11-6-12-23(20,4)18(15)14-17-13-16(21(25)26-5)8-9-19(17)24/h7-9,13,18,20,24H,6,10-12,14H2,1-5H3/t18-,20-,23+/m0/s1.
What are the key properties of methyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate?
methyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate has a molecular weight of 356.51 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-hydroxybenzoate is sourced from PubChem (CID 15819462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).