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

C22H38O2 — CID 163085686

IUPACethyl (3R)-5-[(1S,2R,4aR,8aR)-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)OCC)[C@H](C)CC[C@@]12C
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/h16,18-19H,3,7-15H2,1-2,4-6H3/t16-,18-,19-,21+,22+/m1/s1
InChIKeyVYZYVTRSHBYBGU-GNDPMSABSA-N
MW334.54 g/mol
LogP6.15
Rot. Bonds6

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

ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate (PubChem CID 163085686) 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-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Nameethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate
PubChem CID163085686
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Nameethyl (3R)-5-[(1S,2R,4aR,8aR)-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)OCC)[C@H](C)CC[C@@]12C
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/h16,18-19H,3,7-15H2,1-2,4-6H3/t16-,18-,19-,21+,22+/m1/s1
InChIKeyVYZYVTRSHBYBGU-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-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate with MolForge

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Related Compounds

1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester
CID 49998
Kaurenoic Acid Methyl Ester
CID 529649
Antrocin
CID 53474706
Imbricatolic Acid
CID 70688370
Methyl kaurenoate
CID 5742847
Pinifolic acid methyl ester
CID 578152
19-Hydoxylabda-8(17)-en-16,15-olide
CID 11544279
Methyl isopimarate
CID 3032412
Methyl pimarate
CID 11023516
(S)-3-Methyl-5-((1R,4aR,8aR)-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl)pentanoic acid
CID 12309485
Methyl isodextropimarate
CID 13710744
Methyl dihydroabietate
CID 22216196

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate?
The IUPAC name of ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate (CID 163085686) is ethyl (3R)-5-[(1S,2R,4aR,8aR)-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 ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate?
The canonical SMILES for ethyl (3R)-5-[(1S,2R,4aR,8aR)-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)OCC)[C@H](C)CC[C@@]12C.
What is the InChIKey of ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate?
The InChIKey is VYZYVTRSHBYBGU-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/h16,18-19H,3,7-15H2,1-2,4-6H3/t16-,18-,19-,21+,22+/m1/s1.
What are the key properties of ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate?
ethyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-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-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate is sourced from PubChem (CID 163085686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).