[(2S,6S,8aR)-2-ethoxy-6,8a-dimethyl-4,7-dioxo-3-propan-2-yl-1,2,5,8-tetrahydroazulen-6-yl] 2-methylbut-2-enoate

C22H32O5 — CID 163012147

IUPAC[(2S,6S,8aR)-2-ethoxy-6,8a-dimethyl-4,7-dioxo-3-propan-2-yl-1,2,5,8-tetrahydroazulen-6-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@@]1(C)CC(=O)C2=C(C(C)C)[C@@H](OCC)C[C@]2(C)CC1=O
InChIInChI=1S/C22H32O5/c1-8-14(5)20(25)27-22(7)10-15(23)19-18(13(3)4)16(26-9-2)11-21(19,6)12-17(22)24/h8,13,16H,9-12H2,1-7H3/t16-,21+,22-/m0/s1
InChIKeyFHWTXEUDQYBBHR-USCONSEESA-N
MW376.49 g/mol
LogP3.95
Rot. Bonds5

About [(2S,6S,8aR)-2-ethoxy-6,8a-dimethyl-4,7-dioxo-3-propan-2-yl-1,2,5,8-tetrahydroazulen-6-yl] 2-methylbut-2-enoate

[(2S,6S,8aR)-2-ethoxy-6,8a-dimethyl-4,7-dioxo-3-propan-2-yl-1,2,5,8-tetrahydroazulen-6-yl] 2-methylbut-2-enoate (PubChem CID 163012147) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(2S,6S,8aR)-2-ethoxy-6,8a-dimethyl-4,7-dioxo-3-propan-2-yl-1,2,5,8-tetrahydroazulen-6-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(2S,6S,8aR)-2-ethoxy-6,8a-dimethyl-4,7-dioxo-3-propan-2-yl-1,2,5,8-tetrahydroazulen-6-yl] 2-methylbut-2-enoate
PubChem CID163012147
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(2S,6S,8aR)-2-ethoxy-6,8a-dimethyl-4,7-dioxo-3-propan-2-yl-1,2,5,8-tetrahydroazulen-6-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@@]1(C)CC(=O)C2=C(C(C)C)[C@@H](OCC)C[C@]2(C)CC1=O
InChIInChI=1S/C22H32O5/c1-8-14(5)20(25)27-22(7)10-15(23)19-18(13(3)4)16(26-9-2)11-21(19,6)12-17(22)24/h8,13,16H,9-12H2,1-7H3/t16-,21+,22-/m0/s1
InChIKeyFHWTXEUDQYBBHR-USCONSEESA-N
XLogP3.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S,6S,8aR)-2-ethoxy-6,8a-dimethyl-4,7-dioxo-3-propan-2-yl-1,2,5,8-tetrahydroazulen-6-yl] 2-methylbut-2-enoate with MolForge

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Related Compounds

[(3aS,5S,5aS,8aR,9S,9aS)-5,8a-dimethyl-1-methylidene-2,4,8-trioxo-5,5a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-9-yl] (Z)-2-methylbut-2-enoate
CID 5319944
13-Epi-Scabrolide C
CID 11078957
Ent-8,9-seco-7alpha,11beta-diacetoxykaura-8(14),16-dien-9,15-dione
CID 3010860
Scabrolide C
CID 21603541
[(6R,8aS)-6,8a-dimethyl-2,7-dioxo-3-propan-2-yl-1,4,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate
CID 156020118
(1S,3R,9S,13S)-1-Methyl-9-(1-methylethenyl)-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione
CID 21635775
Norcembrene 5
CID 21725162
[(2S,6S,8aR)-2-ethoxy-6,8a-dimethyl-4,7-dioxo-3-propan-2-yl-1,2,5,8-tetrahydroazulen-6-yl] (Z)-2-methylbut-2-enoate
CID 44575421
Norcembrenolide
CID 101036106
Multistatin
CID 5281487
Multiradiatin
CID 442284
(1S,3R,9S,13R)-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6(17)-ene-5,11,14-trione
CID 10688011

Frequently Asked Questions

What is the IUPAC name of [(2S,6S,8aR)-2-ethoxy-6,8a-dimethyl-4,7-dioxo-3-propan-2-yl-1,2,5,8-tetrahydroazulen-6-yl] 2-methylbut-2-enoate?
The IUPAC name of [(2S,6S,8aR)-2-ethoxy-6,8a-dimethyl-4,7-dioxo-3-propan-2-yl-1,2,5,8-tetrahydroazulen-6-yl] 2-methylbut-2-enoate (CID 163012147) is [(2S,6S,8aR)-2-ethoxy-6,8a-dimethyl-4,7-dioxo-3-propan-2-yl-1,2,5,8-tetrahydroazulen-6-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [(2S,6S,8aR)-2-ethoxy-6,8a-dimethyl-4,7-dioxo-3-propan-2-yl-1,2,5,8-tetrahydroazulen-6-yl] 2-methylbut-2-enoate?
The canonical SMILES for [(2S,6S,8aR)-2-ethoxy-6,8a-dimethyl-4,7-dioxo-3-propan-2-yl-1,2,5,8-tetrahydroazulen-6-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@@]1(C)CC(=O)C2=C(C(C)C)[C@@H](OCC)C[C@]2(C)CC1=O.
What is the InChIKey of [(2S,6S,8aR)-2-ethoxy-6,8a-dimethyl-4,7-dioxo-3-propan-2-yl-1,2,5,8-tetrahydroazulen-6-yl] 2-methylbut-2-enoate?
The InChIKey is FHWTXEUDQYBBHR-USCONSEESA-N. The full InChI is InChI=1S/C22H32O5/c1-8-14(5)20(25)27-22(7)10-15(23)19-18(13(3)4)16(26-9-2)11-21(19,6)12-17(22)24/h8,13,16H,9-12H2,1-7H3/t16-,21+,22-/m0/s1.
What are the key properties of [(2S,6S,8aR)-2-ethoxy-6,8a-dimethyl-4,7-dioxo-3-propan-2-yl-1,2,5,8-tetrahydroazulen-6-yl] 2-methylbut-2-enoate?
[(2S,6S,8aR)-2-ethoxy-6,8a-dimethyl-4,7-dioxo-3-propan-2-yl-1,2,5,8-tetrahydroazulen-6-yl] 2-methylbut-2-enoate has a molecular weight of 376.49 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6S,8aR)-2-ethoxy-6,8a-dimethyl-4,7-dioxo-3-propan-2-yl-1,2,5,8-tetrahydroazulen-6-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 163012147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).