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

C23H35FO4 — CID 56647044

IUPACmethyl 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
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3C(F)O[C@@H](C(C)=O)[C@@H]3CC(=O)OC)[C@H]12
InChIInChI=1S/C23H35FO4/c1-13-8-7-10-22(3,4)16-9-11-23(5,18(13)16)19-15(12-17(26)27-6)20(14(2)25)28-21(19)24/h15-16,18-21H,1,7-12H2,2-6H3/t15-,16-,18-,19+,20+,21?,23-/m1/s1
InChIKeyKPDUJYSAIRXKSM-AVAGIWSOSA-N
MW394.53 g/mol
LogP4.86
Rot. Bonds4

About 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

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 (PubChem CID 56647044) has the molecular formula C23H35FO4 and a molecular weight of 394.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID56647044
Molecular FormulaC23H35FO4
Molecular Weight394.53 g/mol
Exact Mass394.25
IUPAC Namemethyl 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
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3C(F)O[C@@H](C(C)=O)[C@@H]3CC(=O)OC)[C@H]12
InChIInChI=1S/C23H35FO4/c1-13-8-7-10-22(3,4)16-9-11-23(5,18(13)16)19-15(12-17(26)27-6)20(14(2)25)28-21(19)24/h15-16,18-21H,1,7-12H2,2-6H3/t15-,16-,18-,19+,20+,21?,23-/m1/s1
InChIKeyKPDUJYSAIRXKSM-AVAGIWSOSA-N
XLogP4.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.53
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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 (1S)-5-methylidene-2'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
CID 134875429
methyl (1S,3aS,8aR)-5-methylidene-2'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-azulene-1,4'-oxolane]-3a-carboxylate
CID 135077558
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
[(2R)-2-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-[(3R)-5-oxooxolan-3-yl]ethyl] acetate
CID 21671598
tert-butyl (2R)-2-methyl-4-[(4-methylidenecyclohexyl)oxymethyl]-9-oxo-7-oxaspiro[4.6]undecane-3-carboxylate;ethane;molecular hydrogen
CID 170605617
[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 2-acetyloxy-2-[5-acetyloxy-4-(1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl)oxolan-3-yl]acetate
CID 14379776
methyl (2S)-2-[(3R,4R,5R)-4-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-5-acetyloxyoxolan-3-yl]-2-acetyloxyacetate
CID 14379777
[2-(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 14465597
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CCCC(C)(C)[C@@H]2CC[C@@](C)([C@@H]3C(F)O[C@@H](C(C)=O)[C@@H]3CC(=O)OC)[C@H]12.
What is the InChIKey of 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?
The InChIKey is KPDUJYSAIRXKSM-AVAGIWSOSA-N. The full InChI is InChI=1S/C23H35FO4/c1-13-8-7-10-22(3,4)16-9-11-23(5,18(13)16)19-15(12-17(26)27-6)20(14(2)25)28-21(19)24/h15-16,18-21H,1,7-12H2,2-6H3/t15-,16-,18-,19+,20+,21?,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 394.53 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56647044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).