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

C21H36O3 — CID 163090413

IUPACmethyl (3S)-5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
SMILESCOC(=O)C[C@@H](C)CC[C@H]1C(C)=CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C
InChIInChI=1S/C21H36O3/c1-14(13-19(23)24-6)7-9-16-15(2)8-10-17-20(3,4)18(22)11-12-21(16,17)5/h8,14,16-18,22H,7,9-13H2,1-6H3/t14-,16-,17-,18+,21+/m0/s1
InChIKeyPOYDSQYENWJRER-MOMZRRJVSA-N
MW336.52 g/mol
LogP4.74
Rot. Bonds5

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

methyl (3S)-5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate (PubChem CID 163090413) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is methyl (3S)-5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
PubChem CID163090413
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Namemethyl (3S)-5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
SMILESCOC(=O)C[C@@H](C)CC[C@H]1C(C)=CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C
InChIInChI=1S/C21H36O3/c1-14(13-19(23)24-6)7-9-16-15(2)8-10-17-20(3,4)18(22)11-12-21(16,17)5/h8,14,16-18,22H,7,9-13H2,1-6H3/t14-,16-,17-,18+,21+/m0/s1
InChIKeyPOYDSQYENWJRER-MOMZRRJVSA-N
XLogP4.74
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

Maslinic Acid
CID 73659
Glycyrrhetinic Acid
CID 10114
Oleanolic Acid
CID 10494
(+)-Ursolic Acid
CID 64945
Hederagenin
CID 73299
Echinocystic Acid
CID 73309
3-O-Acetyloleanolic Acid
CID 151202
18Alpha-Glycyrrhetinic Acid
CID 73398
11-Deoxyglycyrrhetinic Acid
CID 12305517
Beta-Boswellic Acid
CID 168928
Corosolic Acid
CID 6918774
Dehydroeburicoic Acid
CID 15250826

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The IUPAC name of methyl (3S)-5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate (CID 163090413) is methyl (3S)-5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate.
What is the SMILES notation for methyl (3S)-5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The canonical SMILES for methyl (3S)-5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate is COC(=O)C[C@@H](C)CC[C@H]1C(C)=CC[C@H]2C(C)(C)[C@H](O)CC[C@]12C.
What is the InChIKey of methyl (3S)-5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
The InChIKey is POYDSQYENWJRER-MOMZRRJVSA-N. The full InChI is InChI=1S/C21H36O3/c1-14(13-19(23)24-6)7-9-16-15(2)8-10-17-20(3,4)18(22)11-12-21(16,17)5/h8,14,16-18,22H,7,9-13H2,1-6H3/t14-,16-,17-,18+,21+/m0/s1.
What are the key properties of methyl (3S)-5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate?
methyl (3S)-5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate has a molecular weight of 336.52 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate is sourced from PubChem (CID 163090413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).