methyl (3R)-5-[(4aR,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate

C21H34O3 — CID 162884825

IUPACmethyl (3R)-5-[(4aR,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate
SMILESCOC(=O)C[C@H](C)CCC1=C(C)C(=O)C[C@@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C21H34O3/c1-14(12-19(23)24-6)8-9-16-15(2)17(22)13-18-20(3,4)10-7-11-21(16,18)5/h14,18H,7-13H2,1-6H3/t14-,18-,21-/m1/s1
InChIKeyFZYQQUFRUMLHHQ-CFCCAZDESA-N
MW334.50 g/mol
LogP5.09
Rot. Bonds5

About methyl (3R)-5-[(4aR,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate

methyl (3R)-5-[(4aR,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate (PubChem CID 162884825) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is methyl (3R)-5-[(4aR,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3R)-5-[(4aR,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate
PubChem CID162884825
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Namemethyl (3R)-5-[(4aR,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate
SMILESCOC(=O)C[C@H](C)CCC1=C(C)C(=O)C[C@@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C21H34O3/c1-14(12-19(23)24-6)8-9-16-15(2)17(22)13-18-20(3,4)10-7-11-21(16,18)5/h14,18H,7-13H2,1-6H3/t14-,18-,21-/m1/s1
InChIKeyFZYQQUFRUMLHHQ-CFCCAZDESA-N
XLogP5.09
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (3R)-5-[(4aR,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-5-[(4aR,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate?
The IUPAC name of methyl (3R)-5-[(4aR,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate (CID 162884825) is methyl (3R)-5-[(4aR,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate.
What is the SMILES notation for methyl (3R)-5-[(4aR,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate?
The canonical SMILES for methyl (3R)-5-[(4aR,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate is COC(=O)C[C@H](C)CCC1=C(C)C(=O)C[C@@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of methyl (3R)-5-[(4aR,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate?
The InChIKey is FZYQQUFRUMLHHQ-CFCCAZDESA-N. The full InChI is InChI=1S/C21H34O3/c1-14(12-19(23)24-6)8-9-16-15(2)17(22)13-18-20(3,4)10-7-11-21(16,18)5/h14,18H,7-13H2,1-6H3/t14-,18-,21-/m1/s1.
What are the key properties of methyl (3R)-5-[(4aR,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate?
methyl (3R)-5-[(4aR,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate has a molecular weight of 334.50 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-[(4aR,8aS)-2,5,5,8a-tetramethyl-3-oxo-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl]-3-methylpentanoate is sourced from PubChem (CID 162884825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).