methyl 5-[(1aS,3aS,7aS,7bR)-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]-3-methylpentanoate

C21H36O3 — CID 24786644

IUPACmethyl 5-[(1aS,3aS,7aS,7bR)-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]-3-methylpentanoate
SMILESCOC(=O)CC(C)CC[C@]12O[C@@]1(C)CC[C@H]1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C21H36O3/c1-15(14-17(22)23-6)8-13-21-19(4)11-7-10-18(2,3)16(19)9-12-20(21,5)24-21/h15-16H,7-14H2,1-6H3/t15?,16-,19-,20-,21+/m0/s1
InChIKeySMKUSMSJNAXXQU-ONTSXIIYSA-N
MW336.52 g/mol
LogP5.12
Rot. Bonds5

About methyl 5-[(1aS,3aS,7aS,7bR)-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]-3-methylpentanoate

methyl 5-[(1aS,3aS,7aS,7bR)-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]-3-methylpentanoate (PubChem CID 24786644) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is methyl 5-[(1aS,3aS,7aS,7bR)-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 5-[(1aS,3aS,7aS,7bR)-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]-3-methylpentanoate
PubChem CID24786644
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Namemethyl 5-[(1aS,3aS,7aS,7bR)-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]-3-methylpentanoate
SMILESCOC(=O)CC(C)CC[C@]12O[C@@]1(C)CC[C@H]1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C21H36O3/c1-15(14-17(22)23-6)8-13-21-19(4)11-7-10-18(2,3)16(19)9-12-20(21,5)24-21/h15-16H,7-14H2,1-6H3/t15?,16-,19-,20-,21+/m0/s1
InChIKeySMKUSMSJNAXXQU-ONTSXIIYSA-N
XLogP5.12
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 5-[(1aS,3aS,7aS,7bR)-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]-3-methylpentanoate with MolForge

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Related Compounds

methyl (3S)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 14264209
methyl (3S)-5-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 162973414
methyl (3S)-5-[(1R,3R,4aS,8aS)-3-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 163022787
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
methyl (3R)-5-[(1S,2R,4aR,5R,6S,7R,8aR)-5,6,7-trihydroxy-1,2,4a,5-tetramethyl-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpentanoate
CID 10022084
methyl (3S)-5-[(1R,3R,4aS,8aS)-3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoate
CID 162952810
methyl 5-[(1R,2R,8aS)-2,5,5,8a-tetramethyl-1,2,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 91747395
3a,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrobenzo[e][1]benzofuran-9b-ol
CID 57019683
methyl 5-[(1S,4aR,6R,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 23983742
methyl (3R)-5-[(1S,2R,4aR,8aR)-1,2,4a-trimethyl-5-methylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoate
CID 163191062
ethyl 5-(2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl)-3-methylpentanoate
CID 58667500
(3R,4aR,6aS,10aS,10bS)-3-ethenyl-10b-hydroxy-3,4a,7,7,10a-pentamethyl-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-1-one
CID 14219437

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1aS,3aS,7aS,7bR)-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]-3-methylpentanoate?
The IUPAC name of methyl 5-[(1aS,3aS,7aS,7bR)-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]-3-methylpentanoate (CID 24786644) is methyl 5-[(1aS,3aS,7aS,7bR)-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]-3-methylpentanoate.
What is the SMILES notation for methyl 5-[(1aS,3aS,7aS,7bR)-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]-3-methylpentanoate?
The canonical SMILES for methyl 5-[(1aS,3aS,7aS,7bR)-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]-3-methylpentanoate is COC(=O)CC(C)CC[C@]12O[C@@]1(C)CC[C@H]1C(C)(C)CCC[C@@]12C.
What is the InChIKey of methyl 5-[(1aS,3aS,7aS,7bR)-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]-3-methylpentanoate?
The InChIKey is SMKUSMSJNAXXQU-ONTSXIIYSA-N. The full InChI is InChI=1S/C21H36O3/c1-15(14-17(22)23-6)8-13-21-19(4)11-7-10-18(2,3)16(19)9-12-20(21,5)24-21/h15-16H,7-14H2,1-6H3/t15?,16-,19-,20-,21+/m0/s1.
What are the key properties of methyl 5-[(1aS,3aS,7aS,7bR)-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]-3-methylpentanoate?
methyl 5-[(1aS,3aS,7aS,7bR)-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]-3-methylpentanoate has a molecular weight of 336.52 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1aS,3aS,7aS,7bR)-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxiren-7b-yl]-3-methylpentanoate is sourced from PubChem (CID 24786644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).