methyl 5-[5-hydroxy-1,2,4a,5-tetramethyl-4-(2-methylbut-2-enoyloxy)-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate

C26H44O5 — CID 162945936

IUPACmethyl 5-[5-hydroxy-1,2,4a,5-tetramethyl-4-(2-methylbut-2-enoyloxy)-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate
SMILESCC=C(C)C(=O)OC1CC(C)C(C)(CCC(C)CC(=O)OC)C2CCCC(C)(O)C12C
InChIInChI=1S/C26H44O5/c1-9-18(3)23(28)31-21-16-19(4)24(5,14-12-17(2)15-22(27)30-8)20-11-10-13-25(6,29)26(20,21)7/h9,17,19-21,29H,10-16H2,1-8H3
InChIKeyKWNPEEITGNXZLF-UHFFFAOYSA-N
MW436.63 g/mol
LogP5.45
Rot. Bonds7

About methyl 5-[5-hydroxy-1,2,4a,5-tetramethyl-4-(2-methylbut-2-enoyloxy)-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate

methyl 5-[5-hydroxy-1,2,4a,5-tetramethyl-4-(2-methylbut-2-enoyloxy)-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate (PubChem CID 162945936) has the molecular formula C26H44O5 and a molecular weight of 436.63 g/mol. Its IUPAC name is methyl 5-[5-hydroxy-1,2,4a,5-tetramethyl-4-(2-methylbut-2-enoyloxy)-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 5-[5-hydroxy-1,2,4a,5-tetramethyl-4-(2-methylbut-2-enoyloxy)-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate
PubChem CID162945936
Molecular FormulaC26H44O5
Molecular Weight436.63 g/mol
Exact Mass436.32
IUPAC Namemethyl 5-[5-hydroxy-1,2,4a,5-tetramethyl-4-(2-methylbut-2-enoyloxy)-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate
SMILESCC=C(C)C(=O)OC1CC(C)C(C)(CCC(C)CC(=O)OC)C2CCCC(C)(O)C12C
InChIInChI=1S/C26H44O5/c1-9-18(3)23(28)31-21-16-19(4)24(5,14-12-17(2)15-22(27)30-8)20-11-10-13-25(6,29)26(20,21)7/h9,17,19-21,29H,10-16H2,1-8H3
InChIKeyKWNPEEITGNXZLF-UHFFFAOYSA-N
XLogP5.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.63
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 5-[5-hydroxy-1,2,4a,5-tetramethyl-4-(2-methylbut-2-enoyloxy)-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-hydroxy-1,2,4a,5-tetramethyl-4-(2-methylbut-2-enoyloxy)-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate?
The IUPAC name of methyl 5-[5-hydroxy-1,2,4a,5-tetramethyl-4-(2-methylbut-2-enoyloxy)-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate (CID 162945936) is methyl 5-[5-hydroxy-1,2,4a,5-tetramethyl-4-(2-methylbut-2-enoyloxy)-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate.
What is the SMILES notation for methyl 5-[5-hydroxy-1,2,4a,5-tetramethyl-4-(2-methylbut-2-enoyloxy)-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate?
The canonical SMILES for methyl 5-[5-hydroxy-1,2,4a,5-tetramethyl-4-(2-methylbut-2-enoyloxy)-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate is CC=C(C)C(=O)OC1CC(C)C(C)(CCC(C)CC(=O)OC)C2CCCC(C)(O)C12C.
What is the InChIKey of methyl 5-[5-hydroxy-1,2,4a,5-tetramethyl-4-(2-methylbut-2-enoyloxy)-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate?
The InChIKey is KWNPEEITGNXZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O5/c1-9-18(3)23(28)31-21-16-19(4)24(5,14-12-17(2)15-22(27)30-8)20-11-10-13-25(6,29)26(20,21)7/h9,17,19-21,29H,10-16H2,1-8H3.
What are the key properties of methyl 5-[5-hydroxy-1,2,4a,5-tetramethyl-4-(2-methylbut-2-enoyloxy)-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate?
methyl 5-[5-hydroxy-1,2,4a,5-tetramethyl-4-(2-methylbut-2-enoyloxy)-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate has a molecular weight of 436.63 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-hydroxy-1,2,4a,5-tetramethyl-4-(2-methylbut-2-enoyloxy)-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate is sourced from PubChem (CID 162945936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).