[(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate

C20H30O5 — CID 163190022

IUPAC[(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1CC[C@]2(O)[C@@H]1C(=O)[C@H](C(C)C)C[C@H](OC(=O)/C(C)=C\C)[C@@]2(C)O
InChIInChI=1S/C20H30O5/c1-7-12(4)18(22)25-15-10-14(11(2)3)17(21)16-13(5)8-9-20(16,24)19(15,6)23/h7,11,14-16,23-24H,5,8-10H2,1-4,6H3/b12-7-/t14-,15-,16-,19+,20-/m0/s1
InChIKeyCNUDIHDLCLICBI-NNTJPFLESA-N
MW350.46 g/mol
LogP2.56
Rot. Bonds3

About [(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate

[(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate (PubChem CID 163190022) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate
PubChem CID163190022
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name[(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate
SMILESC=C1CC[C@]2(O)[C@@H]1C(=O)[C@H](C(C)C)C[C@H](OC(=O)/C(C)=C\C)[C@@]2(C)O
InChIInChI=1S/C20H30O5/c1-7-12(4)18(22)25-15-10-14(11(2)3)17(21)16-13(5)8-9-20(16,24)19(15,6)23/h7,11,14-16,23-24H,5,8-10H2,1-4,6H3/b12-7-/t14-,15-,16-,19+,20-/m0/s1
InChIKeyCNUDIHDLCLICBI-NNTJPFLESA-N
XLogP2.56
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

Crispanone
CID 131751697
[(3aR,4R,6aR,9aR,9bR)-9-methyl-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoate
CID 145951371
[(3aS,6R,10S,11R,11aS)-10-hydroxy-6,10-dimethyl-3-methylidene-2,5-dioxo-3a,4,6,7,8,9,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate
CID 162674818
Arnifolin
CID 44559333
Lapidine
CID 11872435
Hispitolide C
CID 16215285
Lapidin
CID 6440625
[(3aS,6R,6aR,9aS,9bR)-6a-hydroxy-9a-methyl-3-methylene-2,9-dioxo-4,5,6,7,8,9b-hexahydro-3aH-azuleno[4,5-b]furan-6-yl]methyl (Z)-2-methylbut-2-enoate
CID 16215287
Hispitolide D
CID 16215286
[(4R,6aR,9S,9aR,9bR)-9-methyl-3,6-dimethylidene-2,8-dioxo-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] (E)-4-hydroxy-2-[[(E)-4-hydroxy-2-methylbut-2-enoyl]oxymethyl]but-2-enoate
CID 23786279
NCGC00380095-01_C20H24O7_2-Butenoic acid, 2-methyl-, dodecahydro-6-hydroxy-10a-methyl-4,7-bis(methylene)-3,8-dioxooxireno[8,9]cyclodeca[1,2-b]furan-5-yl ester, (2Z)-
CID 45359781
[(3aR,4S,5R,7R,8aS)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate
CID 11337061

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate (CID 163190022) is [(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate is C=C1CC[C@]2(O)[C@@H]1C(=O)[C@H](C(C)C)C[C@H](OC(=O)/C(C)=C\C)[C@@]2(C)O.
What is the InChIKey of [(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is CNUDIHDLCLICBI-NNTJPFLESA-N. The full InChI is InChI=1S/C20H30O5/c1-7-12(4)18(22)25-15-10-14(11(2)3)17(21)16-13(5)8-9-20(16,24)19(15,6)23/h7,11,14-16,23-24H,5,8-10H2,1-4,6H3/b12-7-/t14-,15-,16-,19+,20-/m0/s1.
What are the key properties of [(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate?
[(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 350.46 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5S,7S,8aR)-3a,4-dihydroxy-4-methyl-1-methylidene-8-oxo-7-propan-2-yl-2,3,5,6,7,8a-hexahydroazulen-5-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163190022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).