methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate

C23H36O4 — CID 14357371

IUPACmethyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)CC[C@@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]2(C)C(C)=CCC[C@H]12
InChIInChI=1S/C23H36O4/c1-15(13-21(25)26-7)11-12-22(5)17(3)19(27-18(4)24)14-23(6)16(2)9-8-10-20(22)23/h9,13,17,19-20H,8,10-12,14H2,1-7H3/b15-13+/t17-,19-,20-,22+,23+/m1/s1
InChIKeyREDDUHSMHMZNBA-ZZNHKBEWSA-N
MW376.54 g/mol
LogP5.23
Rot. Bonds5

About methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate

methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate (PubChem CID 14357371) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
PubChem CID14357371
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Namemethyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)CC[C@@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]2(C)C(C)=CCC[C@H]12
InChIInChI=1S/C23H36O4/c1-15(13-21(25)26-7)11-12-22(5)17(3)19(27-18(4)24)14-23(6)16(2)9-8-10-20(22)23/h9,13,17,19-20H,8,10-12,14H2,1-7H3/b15-13+/t17-,19-,20-,22+,23+/m1/s1
InChIKeyREDDUHSMHMZNBA-ZZNHKBEWSA-N
XLogP5.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate?
The IUPAC name of methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate (CID 14357371) is methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate?
The canonical SMILES for methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate is COC(=O)/C=C(\C)CC[C@@]1(C)[C@H](C)[C@H](OC(C)=O)C[C@@]2(C)C(C)=CCC[C@H]12.
What is the InChIKey of methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate?
The InChIKey is REDDUHSMHMZNBA-ZZNHKBEWSA-N. The full InChI is InChI=1S/C23H36O4/c1-15(13-21(25)26-7)11-12-22(5)17(3)19(27-18(4)24)14-23(6)16(2)9-8-10-20(22)23/h9,13,17,19-20H,8,10-12,14H2,1-7H3/b15-13+/t17-,19-,20-,22+,23+/m1/s1.
What are the key properties of methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate?
methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate has a molecular weight of 376.54 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(1R,2S,3R,4aR,8aR)-3-acetyloxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate is sourced from PubChem (CID 14357371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).