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

C21H36O2 — CID 162855086

IUPACmethyl (3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
SMILESCOC(=O)C[C@@H](C)CCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C
InChIInChI=1S/C21H36O2/c1-15(14-19(22)23-6)8-10-17-16(2)9-11-18-20(3,4)12-7-13-21(17,18)5/h15,18H,7-14H2,1-6H3/t15-,18+,21-/m0/s1
InChIKeyYGWNSYBZXZHSJI-KLHJMIIUSA-N
MW320.52 g/mol
LogP5.91
Rot. Bonds5

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

methyl (3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate (PubChem CID 162855086) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is methyl (3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
PubChem CID162855086
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Namemethyl (3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
SMILESCOC(=O)C[C@@H](C)CCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C
InChIInChI=1S/C21H36O2/c1-15(14-19(22)23-6)8-10-17-16(2)9-11-18-20(3,4)12-7-13-21(17,18)5/h15,18H,7-14H2,1-6H3/t15-,18+,21-/m0/s1
InChIKeyYGWNSYBZXZHSJI-KLHJMIIUSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The IUPAC name of methyl (3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate (CID 162855086) is methyl (3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate.
What is the SMILES notation for methyl (3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The canonical SMILES for methyl (3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate is COC(=O)C[C@@H](C)CCC1=C(C)CC[C@@H]2C(C)(C)CCC[C@@]12C.
What is the InChIKey of methyl (3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The InChIKey is YGWNSYBZXZHSJI-KLHJMIIUSA-N. The full InChI is InChI=1S/C21H36O2/c1-15(14-19(22)23-6)8-10-17-16(2)9-11-18-20(3,4)12-7-13-21(17,18)5/h15,18H,7-14H2,1-6H3/t15-,18+,21-/m0/s1.
What are the key properties of methyl (3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
methyl (3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate has a molecular weight of 320.52 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-[(4aR,8aR)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate is sourced from PubChem (CID 162855086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).