methyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate

C21H34O3 — CID 71520817

IUPACmethyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate
SMILESCOC(=O)/C=C(\C)C[C@H](O)[C@]1(C)C2=C(CC[C@H]1C)C(C)(C)CCC2
InChIInChI=1S/C21H34O3/c1-14(13-19(23)24-6)12-18(22)21(5)15(2)9-10-16-17(21)8-7-11-20(16,3)4/h13,15,18,22H,7-12H2,1-6H3/b14-13+/t15-,18+,21+/m1/s1
InChIKeyZFYQTYYYCYTQSH-AEFUXBSHSA-N
MW334.50 g/mol
LogP4.80
Rot. Bonds4

About methyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate

methyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate (PubChem CID 71520817) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is methyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate.

Molecular Properties

Compound Namemethyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate
PubChem CID71520817
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Namemethyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate
SMILESCOC(=O)/C=C(\C)C[C@H](O)[C@]1(C)C2=C(CC[C@H]1C)C(C)(C)CCC2
InChIInChI=1S/C21H34O3/c1-14(13-19(23)24-6)12-18(22)21(5)15(2)9-10-16-17(21)8-7-11-20(16,3)4/h13,15,18,22H,7-12H2,1-6H3/b14-13+/t15-,18+,21+/m1/s1
InChIKeyZFYQTYYYCYTQSH-AEFUXBSHSA-N
XLogP4.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

methyl 3-methyl-5-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-2-enoate
CID 162893047
[2,5-bis[[tert-butyl(dimethyl)silyl]oxy]phenyl]-[(1R,2S)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 71479669
(E)-3-methyl-4-[(7R)-1,1,6,7-tetramethyl-2,3,4,7,8,9-hexahydrobenzo[7]annulen-5-yl]but-2-enoic acid
CID 71519907
4,4,8,8-tetramethyl-1,2,3,5,6,7-hexahydronaphthalene
CID 71441384
methyl 5-(6,8a-dimethyl-2,5-dimethylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoate
CID 163040374
methyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate
CID 138964942
methyl (2E,5R,6E,8E)-9-bromo-5-hydroxy-3-methylnona-2,6,8-trienoate
CID 11300321
methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate
CID 101073469
[(E,5R)-5-[(1S,2R,8aS)-1,2,5,5-tetramethyl-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]-5-hydroxy-3-methylpent-2-enyl] benzoate
CID 73353788
methyl 9-(2,2-dimethylcyclopropyl)-3,7-dimethylnona-2,6-dienoate
CID 85059476
methyl (2E,6E)-7-[(2R)-5,5-dimethyloxolan-2-yl]-3-methylocta-2,6-dienoate
CID 162922478
4-O-[[5-(5-methoxy-3-methyl-5-oxopent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl] 1-O-methyl butanedioate
CID 163030775

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate?
The IUPAC name of methyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate (CID 71520817) is methyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate.
What is the SMILES notation for methyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate?
The canonical SMILES for methyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate is COC(=O)/C=C(\C)C[C@H](O)[C@]1(C)C2=C(CC[C@H]1C)C(C)(C)CCC2.
What is the InChIKey of methyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate?
The InChIKey is ZFYQTYYYCYTQSH-AEFUXBSHSA-N. The full InChI is InChI=1S/C21H34O3/c1-14(13-19(23)24-6)12-18(22)21(5)15(2)9-10-16-17(21)8-7-11-20(16,3)4/h13,15,18,22H,7-12H2,1-6H3/b14-13+/t15-,18+,21+/m1/s1.
What are the key properties of methyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate?
methyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate has a molecular weight of 334.50 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S)-5-hydroxy-3-methyl-5-[(1S,2R)-1,2,5,5-tetramethyl-2,3,4,6,7,8-hexahydronaphthalen-1-yl]pent-2-enoate is sourced from PubChem (CID 71520817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).