[(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

C20H30O5 — CID 11337061

IUPAC[(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
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-/m1/s1
InChIKeyCNUDIHDLCLICBI-YFKHBROOSA-N
MW350.46 g/mol
LogP2.56
Rot. Bonds3

About [(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

[(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 (PubChem CID 11337061) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID11337061
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name[(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
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-/m1/s1
InChIKeyCNUDIHDLCLICBI-YFKHBROOSA-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 [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 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 [(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?
The InChIKey is CNUDIHDLCLICBI-YFKHBROOSA-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-/m1/s1.
What are the key properties of [(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?
[(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 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 [(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 is sourced from PubChem (CID 11337061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).