methyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate

C22H38O3 — CID 162935354

IUPACmethyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
SMILESCOCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)OC
InChIInChI=1S/C22H38O3/c1-16(14-20(23)25-6)8-10-18-17(15-24-5)9-11-19-21(2,3)12-7-13-22(18,19)4/h9,16,18-19H,7-8,10-15H2,1-6H3/t16-,18-,19-,22+/m0/s1
InChIKeyLKUFKKPWSGIMCX-JLEJFLCFSA-N
MW350.54 g/mol
LogP5.39
Rot. Bonds7

About methyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate

methyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate (PubChem CID 162935354) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is methyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
PubChem CID162935354
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Namemethyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
SMILESCOCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)OC
InChIInChI=1S/C22H38O3/c1-16(14-20(23)25-6)8-10-18-17(15-24-5)9-11-19-21(2,3)12-7-13-22(18,19)4/h9,16,18-19H,7-8,10-15H2,1-6H3/t16-,18-,19-,22+/m0/s1
InChIKeyLKUFKKPWSGIMCX-JLEJFLCFSA-N
XLogP5.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The IUPAC name of methyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate (CID 162935354) is methyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate.
What is the SMILES notation for methyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The canonical SMILES for methyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate is COCC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)OC.
What is the InChIKey of methyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The InChIKey is LKUFKKPWSGIMCX-JLEJFLCFSA-N. The full InChI is InChI=1S/C22H38O3/c1-16(14-20(23)25-6)8-10-18-17(15-24-5)9-11-19-21(2,3)12-7-13-22(18,19)4/h9,16,18-19H,7-8,10-15H2,1-6H3/t16-,18-,19-,22+/m0/s1.
What are the key properties of methyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
methyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate has a molecular weight of 350.54 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-[(1R,4aS,8aS)-2-(methoxymethyl)-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate is sourced from PubChem (CID 162935354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).