[(2R,3R,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate

C22H32O5 — CID 14465604

IUPAC[(2R,3R,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3[C@@H](OC(C)=O)O[C@@H]4OC(=O)C[C@@H]43)[C@H]12
InChIInChI=1S/C22H32O5/c1-12-7-6-9-21(3,4)15-8-10-22(5,17(12)15)18-14-11-16(24)26-19(14)27-20(18)25-13(2)23/h14-15,17-20H,1,6-11H2,2-5H3/t14-,15-,17-,18+,19+,20+,22-/m1/s1
InChIKeyLGCPEYXXNIOSTF-OEHLWPMJSA-N
MW376.49 g/mol
LogP4.21
Rot. Bonds2

About [(2R,3R,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate

[(2R,3R,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate (PubChem CID 14465604) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is [(2R,3R,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
PubChem CID14465604
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name[(2R,3R,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3[C@@H](OC(C)=O)O[C@@H]4OC(=O)C[C@@H]43)[C@H]12
InChIInChI=1S/C22H32O5/c1-12-7-6-9-21(3,4)15-8-10-22(5,17(12)15)18-14-11-16(24)26-19(14)27-20(18)25-13(2)23/h14-15,17-20H,1,6-11H2,2-5H3/t14-,15-,17-,18+,19+,20+,22-/m1/s1
InChIKeyLGCPEYXXNIOSTF-OEHLWPMJSA-N
XLogP4.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3R,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate with MolForge

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Related Compounds

Norrisolide
CID 11349389
Aplyviolene
CID 10090952
chelonaplysin B
CID 23426866
Chelonaplysin C
CID 44567071
dendrillolide A
CID 44584609
[(2R,3R,3aR,6aR)-3-(3,3-dimethylbut-1-en-2-yl)-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
CID 46229207
3-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)-4,6a-dihydro-3aH-furo[2,3-b]furan-5-one
CID 14465605
[(2S,3R,3aR,6aR)-3-[1-[(1R,3aS,7aS)-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]ethenyl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate
CID 162874438
dendrillolide C
CID 14465606
cheloviolene B
CID 23427491
12-acetoxy dendrillolide A
CID 162879723
[8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
CID 22832207

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
The IUPAC name of [(2R,3R,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate (CID 14465604) is [(2R,3R,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate.
What is the SMILES notation for [(2R,3R,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
The canonical SMILES for [(2R,3R,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate is C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3[C@@H](OC(C)=O)O[C@@H]4OC(=O)C[C@@H]43)[C@H]12.
What is the InChIKey of [(2R,3R,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
The InChIKey is LGCPEYXXNIOSTF-OEHLWPMJSA-N. The full InChI is InChI=1S/C22H32O5/c1-12-7-6-9-21(3,4)15-8-10-22(5,17(12)15)18-14-11-16(24)26-19(14)27-20(18)25-13(2)23/h14-15,17-20H,1,6-11H2,2-5H3/t14-,15-,17-,18+,19+,20+,22-/m1/s1.
What are the key properties of [(2R,3R,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate?
[(2R,3R,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate has a molecular weight of 376.49 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,3aR,6aR)-3-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] acetate is sourced from PubChem (CID 14465604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).