methyl (3R)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate

C21H36O2 — CID 162932252

IUPACmethyl (3R)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate
SMILESC=C1CCC[C@H]2[C@](C)(CC[C@@H](C)CC(=O)OC)[C@@H](C)CC[C@]12C
InChIInChI=1S/C21H36O2/c1-15(14-19(22)23-6)10-12-20(4)17(3)11-13-21(5)16(2)8-7-9-18(20)21/h15,17-18H,2,7-14H2,1,3-6H3/t15-,17+,18+,20-,21-/m1/s1
InChIKeyVUMAULZSHISJFX-LFERKSGWSA-N
MW320.52 g/mol
LogP5.76
Rot. Bonds5

About methyl (3R)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate

methyl (3R)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate (PubChem CID 162932252) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is methyl (3R)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3R)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate
PubChem CID162932252
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Namemethyl (3R)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate
SMILESC=C1CCC[C@H]2[C@](C)(CC[C@@H](C)CC(=O)OC)[C@@H](C)CC[C@]12C
InChIInChI=1S/C21H36O2/c1-15(14-19(22)23-6)10-12-20(4)17(3)11-13-21(5)16(2)8-7-9-18(20)21/h15,17-18H,2,7-14H2,1,3-6H3/t15-,17+,18+,20-,21-/m1/s1
InChIKeyVUMAULZSHISJFX-LFERKSGWSA-N
XLogP5.76
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 ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (3R)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-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 (3R)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate?
The IUPAC name of methyl (3R)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate (CID 162932252) is methyl (3R)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate.
What is the SMILES notation for methyl (3R)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate?
The canonical SMILES for methyl (3R)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate is C=C1CCC[C@H]2[C@](C)(CC[C@@H](C)CC(=O)OC)[C@@H](C)CC[C@]12C.
What is the InChIKey of methyl (3R)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate?
The InChIKey is VUMAULZSHISJFX-LFERKSGWSA-N. The full InChI is InChI=1S/C21H36O2/c1-15(14-19(22)23-6)10-12-20(4)17(3)11-13-21(5)16(2)8-7-9-18(20)21/h15,17-18H,2,7-14H2,1,3-6H3/t15-,17+,18+,20-,21-/m1/s1.
What are the key properties of methyl (3R)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate?
methyl (3R)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate has a molecular weight of 320.52 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-5-[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate is sourced from PubChem (CID 162932252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).