[(1R,3aS,5S,6R,8aR)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate

C20H34O4 — CID 163012216

IUPAC[(1R,3aS,5S,6R,8aR)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C[C@]2(C)CC[C@H](C(C)C)[C@]2(O)CC[C@@]1(C)O
InChIInChI=1S/C20H34O4/c1-7-14(4)17(21)24-16-12-18(5)9-8-15(13(2)3)20(18,23)11-10-19(16,6)22/h7,13,15-16,22-23H,8-12H2,1-6H3/b14-7+/t15-,16+,18+,19-,20-/m1/s1
InChIKeySARMJLPHTLNPQI-AIEXHPMCSA-N
MW338.49 g/mol
LogP3.60
Rot. Bonds3

About [(1R,3aS,5S,6R,8aR)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate

[(1R,3aS,5S,6R,8aR)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate (PubChem CID 163012216) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is [(1R,3aS,5S,6R,8aR)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,3aS,5S,6R,8aR)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate
PubChem CID163012216
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name[(1R,3aS,5S,6R,8aR)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)O[C@H]1C[C@]2(C)CC[C@H](C(C)C)[C@]2(O)CC[C@@]1(C)O
InChIInChI=1S/C20H34O4/c1-7-14(4)17(21)24-16-12-18(5)9-8-15(13(2)3)20(18,23)11-10-19(16,6)22/h7,13,15-16,22-23H,8-12H2,1-6H3/b14-7+/t15-,16+,18+,19-,20-/m1/s1
InChIKeySARMJLPHTLNPQI-AIEXHPMCSA-N
XLogP3.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,3aS,5S,6R,8aR)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,3aR,5R,6R,8aS)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate
CID 7092793
(6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl) 4-methoxybenzoate
CID 162972965
[(1R,3aR,4R,8aR)-8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate
CID 162995003
[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (Z)-2-methylbut-2-enoate
CID 6428437
[(1R,2R,4aR,7R,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
CID 10735621
[4-(hydroxyamino)-3,3,5,5-tetramethylcyclohexyl] (Z)-2-methylbut-2-enoate
CID 123962636
(1-hydroxy-1,3',3',4a-tetramethyl-6-oxospiro[2,3,4,5,8,8a-hexahydronaphthalene-7,2'-oxirane]-2-yl) 2-methylbut-2-enoate
CID 162955721
(2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate
CID 162348120
cyclopentyl (Z)-2-methylbut-2-enoate
CID 70402433
[(3S,8R,9R,10R,12R,13S,14S,17S)-17-[(1S)-1-acetyloxyethyl]-3,14,17-trihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-2-methylbut-2-enoate
CID 162851668
cis-(1R,2R)-1-methyl-2-propan-2-ylcyclopentan-1-ol
CID 158874958
2-[(4aR,7S,8R,8aR)-8,8a-dimethyl-7-[(Z)-2-methylbut-2-enoyl]oxy-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoic acid
CID 11739530

Frequently Asked Questions

What is the IUPAC name of [(1R,3aS,5S,6R,8aR)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,3aS,5S,6R,8aR)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate (CID 163012216) is [(1R,3aS,5S,6R,8aR)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,3aS,5S,6R,8aR)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,3aS,5S,6R,8aR)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)O[C@H]1C[C@]2(C)CC[C@H](C(C)C)[C@]2(O)CC[C@@]1(C)O.
What is the InChIKey of [(1R,3aS,5S,6R,8aR)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate?
The InChIKey is SARMJLPHTLNPQI-AIEXHPMCSA-N. The full InChI is InChI=1S/C20H34O4/c1-7-14(4)17(21)24-16-12-18(5)9-8-15(13(2)3)20(18,23)11-10-19(16,6)22/h7,13,15-16,22-23H,8-12H2,1-6H3/b14-7+/t15-,16+,18+,19-,20-/m1/s1.
What are the key properties of [(1R,3aS,5S,6R,8aR)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate?
[(1R,3aS,5S,6R,8aR)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate has a molecular weight of 338.49 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aS,5S,6R,8aR)-6,8a-dihydroxy-3a,6-dimethyl-1-propan-2-yl-2,3,4,5,7,8-hexahydro-1H-azulen-5-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 163012216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).