methyl (E)-5-[(4aS,6R,8aR)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate

C21H33BrO2 — CID 138966920

IUPACmethyl (E)-5-[(4aS,6R,8aR)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)CCC1=C(C)CC[C@@H]2C(C)(C)[C@H](Br)CC[C@@]12C
InChIInChI=1S/C21H33BrO2/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/h13,17-18H,7-12H2,1-6H3/b14-13+/t17-,18-,21+/m1/s1
InChIKeyXGYBBXSLWNXBTI-OWQOGVFLSA-N
MW397.40 g/mol
LogP6.20
Rot. Bonds4

About methyl (E)-5-[(4aS,6R,8aR)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate

methyl (E)-5-[(4aS,6R,8aR)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate (PubChem CID 138966920) has the molecular formula C21H33BrO2 and a molecular weight of 397.40 g/mol. Its IUPAC name is methyl (E)-5-[(4aS,6R,8aR)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(4aS,6R,8aR)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
PubChem CID138966920
Molecular FormulaC21H33BrO2
Molecular Weight397.40 g/mol
Exact Mass396.17
IUPAC Namemethyl (E)-5-[(4aS,6R,8aR)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)CCC1=C(C)CC[C@@H]2C(C)(C)[C@H](Br)CC[C@@]12C
InChIInChI=1S/C21H33BrO2/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/h13,17-18H,7-12H2,1-6H3/b14-13+/t17-,18-,21+/m1/s1
InChIKeyXGYBBXSLWNXBTI-OWQOGVFLSA-N
XLogP6.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (E)-5-[(4aS,6R,8aR)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-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-[(4aS,6R,8aR)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate?
The IUPAC name of methyl (E)-5-[(4aS,6R,8aR)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate (CID 138966920) is methyl (E)-5-[(4aS,6R,8aR)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-5-[(4aS,6R,8aR)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate?
The canonical SMILES for methyl (E)-5-[(4aS,6R,8aR)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate is COC(=O)/C=C(\C)CCC1=C(C)CC[C@@H]2C(C)(C)[C@H](Br)CC[C@@]12C.
What is the InChIKey of methyl (E)-5-[(4aS,6R,8aR)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate?
The InChIKey is XGYBBXSLWNXBTI-OWQOGVFLSA-N. The full InChI is InChI=1S/C21H33BrO2/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/h13,17-18H,7-12H2,1-6H3/b14-13+/t17-,18-,21+/m1/s1.
What are the key properties of methyl (E)-5-[(4aS,6R,8aR)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate?
methyl (E)-5-[(4aS,6R,8aR)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate has a molecular weight of 397.40 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(4aS,6R,8aR)-6-bromo-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoate is sourced from PubChem (CID 138966920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).