methyl (E,5R)-5-acetyloxy-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate

C23H36O4 — CID 73347718

IUPACmethyl (E,5R)-5-acetyloxy-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)C[C@@H](OC(C)=O)[C@@]1(C)[C@H](C)CC=C2[C@@H]1CCCC2(C)C
InChIInChI=1S/C23H36O4/c1-15(14-21(25)26-7)13-20(27-17(3)24)23(6)16(2)10-11-18-19(23)9-8-12-22(18,4)5/h11,14,16,19-20H,8-10,12-13H2,1-7H3/b15-14+/t16-,19+,20-,23+/m1/s1
InChIKeyMNGRESYUCPYXQL-GKPOZCKSSA-N
MW376.54 g/mol
LogP5.23
Rot. Bonds5

About methyl (E,5R)-5-acetyloxy-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate

methyl (E,5R)-5-acetyloxy-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate (PubChem CID 73347718) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is methyl (E,5R)-5-acetyloxy-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E,5R)-5-acetyloxy-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
PubChem CID73347718
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Namemethyl (E,5R)-5-acetyloxy-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)C[C@@H](OC(C)=O)[C@@]1(C)[C@H](C)CC=C2[C@@H]1CCCC2(C)C
InChIInChI=1S/C23H36O4/c1-15(14-21(25)26-7)13-20(27-17(3)24)23(6)16(2)10-11-18-19(23)9-8-12-22(18,4)5/h11,14,16,19-20H,8-10,12-13H2,1-7H3/b15-14+/t16-,19+,20-,23+/m1/s1
InChIKeyMNGRESYUCPYXQL-GKPOZCKSSA-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,5R)-5-acetyloxy-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,5R)-5-acetyloxy-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate?
The IUPAC name of methyl (E,5R)-5-acetyloxy-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate (CID 73347718) is methyl (E,5R)-5-acetyloxy-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate.
What is the SMILES notation for methyl (E,5R)-5-acetyloxy-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate?
The canonical SMILES for methyl (E,5R)-5-acetyloxy-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate is COC(=O)/C=C(\C)C[C@@H](OC(C)=O)[C@@]1(C)[C@H](C)CC=C2[C@@H]1CCCC2(C)C.
What is the InChIKey of methyl (E,5R)-5-acetyloxy-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate?
The InChIKey is MNGRESYUCPYXQL-GKPOZCKSSA-N. The full InChI is InChI=1S/C23H36O4/c1-15(14-21(25)26-7)13-20(27-17(3)24)23(6)16(2)10-11-18-19(23)9-8-12-22(18,4)5/h11,14,16,19-20H,8-10,12-13H2,1-7H3/b15-14+/t16-,19+,20-,23+/m1/s1.
What are the key properties of methyl (E,5R)-5-acetyloxy-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate?
methyl (E,5R)-5-acetyloxy-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-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,5R)-5-acetyloxy-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate is sourced from PubChem (CID 73347718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).