2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetic acid

C22H33FO4 — CID 56647045

IUPAC2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetic acid
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3C(F)O[C@@H](C(C)=O)[C@@H]3CC(=O)O)[C@H]12
InChIInChI=1S/C22H33FO4/c1-12-7-6-9-21(3,4)15-8-10-22(5,17(12)15)18-14(11-16(25)26)19(13(2)24)27-20(18)23/h14-15,17-20H,1,6-11H2,2-5H3,(H,25,26)/t14-,15-,17-,18+,19+,20?,22-/m1/s1
InChIKeyBGYUJFHDGMRIDF-WWLMMNKTSA-N
MW380.50 g/mol
LogP4.78
Rot. Bonds4

About 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetic acid

2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetic acid (PubChem CID 56647045) has the molecular formula C22H33FO4 and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetic acid
PubChem CID56647045
Molecular FormulaC22H33FO4
Molecular Weight380.50 g/mol
Exact Mass380.24
IUPAC Name2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetic acid
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3C(F)O[C@@H](C(C)=O)[C@@H]3CC(=O)O)[C@H]12
InChIInChI=1S/C22H33FO4/c1-12-7-6-9-21(3,4)15-8-10-22(5,17(12)15)18-14(11-16(25)26)19(13(2)24)27-20(18)23/h14-15,17-20H,1,6-11H2,2-5H3,(H,25,26)/t14-,15-,17-,18+,19+,20?,22-/m1/s1
InChIKeyBGYUJFHDGMRIDF-WWLMMNKTSA-N
XLogP4.78
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetic acid with MolForge

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Related Compounds

[(2R)-2-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-[(3R,4S)-4-acetyloxy-5-oxooxolan-3-yl]ethyl] acetate
CID 14379775
methyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetate
CID 56647044
[(1R,2R,3R)-2-[(1R,2S,3aR,8aS)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-hydroxy-4-oxocyclopentyl]methyl acetate
CID 11304708
methyl 5-hydroxy-3-(hydroxymethyl)-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolane-2-carboxylate
CID 14164283
[2-(4-acetyloxy-5-oxooxolan-3-yl)-2-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)ethyl] acetate
CID 14379774
methyl (2S,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-hydroxy-3-(hydroxymethyl)oxolane-2-carboxylate
CID 22832433
methyl 2-[(3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-oxooxolan-3-yl]acetate
CID 23427487
methyl 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-hydroxyoxolan-3-yl]acetate
CID 56647043
(1S,5R,6R,8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-6-acetyl-2,7-dioxabicyclo[3.2.1]octan-3-one
CID 56647046
methyl 2-[5-oxo-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate
CID 74052369
methyl (2S,3R,4R,5S)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-hydroxy-3-(hydroxymethyl)oxolane-2-carboxylate
CID 162842984
methyl 2-[5-oxo-4-(2,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-1H-azulen-2-yl)oxolan-3-yl]acetate
CID 163088338

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetic acid?
The IUPAC name of 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetic acid (CID 56647045) is 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetic acid is C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3C(F)O[C@@H](C(C)=O)[C@@H]3CC(=O)O)[C@H]12.
What is the InChIKey of 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetic acid?
The InChIKey is BGYUJFHDGMRIDF-WWLMMNKTSA-N. The full InChI is InChI=1S/C22H33FO4/c1-12-7-6-9-21(3,4)15-8-10-22(5,17(12)15)18-14(11-16(25)26)19(13(2)24)27-20(18)23/h14-15,17-20H,1,6-11H2,2-5H3,(H,25,26)/t14-,15-,17-,18+,19+,20?,22-/m1/s1.
What are the key properties of 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetic acid?
2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetic acid has a molecular weight of 380.50 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-acetyl-5-fluorooxolan-3-yl]acetic acid is sourced from PubChem (CID 56647045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).