ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate

C22H38O2 — CID 162939504

IUPACethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate
SMILESCCOC(=O)C[C@H](C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12
InChIInChI=1S/C22H38O2/c1-7-24-20(23)15-16(2)11-13-21(5)18(4)12-14-22(6)17(3)9-8-10-19(21)22/h9,16,18-19H,7-8,10-15H2,1-6H3/t16-,18-,19-,21+,22+/m1/s1
InChIKeySAJRXXIOFTUOHI-GNDPMSABSA-N
MW334.54 g/mol
LogP6.15
Rot. Bonds6

About ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate

ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate (PubChem CID 162939504) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Nameethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate
PubChem CID162939504
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Nameethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate
SMILESCCOC(=O)C[C@H](C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12
InChIInChI=1S/C22H38O2/c1-7-24-20(23)15-16(2)11-13-21(5)18(4)12-14-22(6)17(3)9-8-10-19(21)22/h9,16,18-19H,7-8,10-15H2,1-6H3/t16-,18-,19-,21+,22+/m1/s1
InChIKeySAJRXXIOFTUOHI-GNDPMSABSA-N
XLogP6.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The IUPAC name of ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate (CID 162939504) is ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate.
What is the SMILES notation for ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The canonical SMILES for ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate is CCOC(=O)C[C@H](C)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12.
What is the InChIKey of ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The InChIKey is SAJRXXIOFTUOHI-GNDPMSABSA-N. The full InChI is InChI=1S/C22H38O2/c1-7-24-20(23)15-16(2)11-13-21(5)18(4)12-14-22(6)17(3)9-8-10-19(21)22/h9,16,18-19H,7-8,10-15H2,1-6H3/t16-,18-,19-,21+,22+/m1/s1.
What are the key properties of ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate?
ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate has a molecular weight of 334.54 g/mol, XLogP of 6.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoate is sourced from PubChem (CID 162939504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).