[(4R,5R)-5-[(1R,2S,3aR,8aS)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate

C24H36O6 — CID 11212315

IUPAC[(4R,5R)-5-[(1R,2S,3aR,8aS)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate
SMILESC=C1CCCC(C)(C)[C@@H]2C[C@H](OC(C)=O)[C@@](C)([C@@H]3COC(=O)C[C@H]3COC(C)=O)[C@H]12
InChIInChI=1S/C24H36O6/c1-14-8-7-9-23(4,5)18-11-20(30-16(3)26)24(6,22(14)18)19-13-29-21(27)10-17(19)12-28-15(2)25/h17-20,22H,1,7-13H2,2-6H3/t17-,18+,19+,20-,22+,24+/m0/s1
InChIKeyRETZLADXQSPAKA-YWBHLGOOSA-N
MW420.55 g/mol
LogP4.07
Rot. Bonds4

About [(4R,5R)-5-[(1R,2S,3aR,8aS)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate

[(4R,5R)-5-[(1R,2S,3aR,8aS)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate (PubChem CID 11212315) has the molecular formula C24H36O6 and a molecular weight of 420.55 g/mol. Its IUPAC name is [(4R,5R)-5-[(1R,2S,3aR,8aS)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,5R)-5-[(1R,2S,3aR,8aS)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate
PubChem CID11212315
Molecular FormulaC24H36O6
Molecular Weight420.55 g/mol
Exact Mass420.25
IUPAC Name[(4R,5R)-5-[(1R,2S,3aR,8aS)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate
SMILESC=C1CCCC(C)(C)[C@@H]2C[C@H](OC(C)=O)[C@@](C)([C@@H]3COC(=O)C[C@H]3COC(C)=O)[C@H]12
InChIInChI=1S/C24H36O6/c1-14-8-7-9-23(4,5)18-11-20(30-16(3)26)24(6,22(14)18)19-13-29-21(27)10-17(19)12-28-15(2)25/h17-20,22H,1,7-13H2,2-6H3/t17-,18+,19+,20-,22+,24+/m0/s1
InChIKeyRETZLADXQSPAKA-YWBHLGOOSA-N
XLogP4.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4R,5R)-5-[(1R,2S,3aR,8aS)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate with MolForge

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Related Compounds

(5,14-Dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl) acetate
CID 301775
[(3S,4R,5R)-5-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-acetyloxy-2-oxooxan-4-yl]methyl acetate
CID 14164280
[(1S,2S,5S,6R,7S,10R,12R,14S)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 3-methylbutanoate
CID 162858496
[(3S,3aS,5S,6aR,8S,9S,9aR,9bS)-5-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl] acetate
CID 162871615
[(1S,2S,5S,6R,7S,10R,12R,14S)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] 2-methylpropanoate
CID 162962849
[(1S,2S,5S,6R,7S,10R,12R,14S)-5,14-dimethyl-9-methylidene-4-oxo-3,13-dioxatetracyclo[8.4.0.02,6.012,14]tetradecan-7-yl] (2R)-2-methylbutanoate
CID 163188563
Shahamin K
CID 101111080
Viscidulin B
CID 442327
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
[(3S,3aR,4S,6aR,8S,9S,9aR,9bR)-4-acetyloxy-3,9-dimethyl-6-methylidene-2-oxo-3,3a,4,5,6a,7,8,9,9a,9b-decahydroazuleno[4,5-b]furan-8-yl] acetate
CID 21636219
[(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

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[(1R,2S,3aR,8aS)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate?
The IUPAC name of [(4R,5R)-5-[(1R,2S,3aR,8aS)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate (CID 11212315) is [(4R,5R)-5-[(1R,2S,3aR,8aS)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate.
What is the SMILES notation for [(4R,5R)-5-[(1R,2S,3aR,8aS)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate?
The canonical SMILES for [(4R,5R)-5-[(1R,2S,3aR,8aS)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate is C=C1CCCC(C)(C)[C@@H]2C[C@H](OC(C)=O)[C@@](C)([C@@H]3COC(=O)C[C@H]3COC(C)=O)[C@H]12.
What is the InChIKey of [(4R,5R)-5-[(1R,2S,3aR,8aS)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate?
The InChIKey is RETZLADXQSPAKA-YWBHLGOOSA-N. The full InChI is InChI=1S/C24H36O6/c1-14-8-7-9-23(4,5)18-11-20(30-16(3)26)24(6,22(14)18)19-13-29-21(27)10-17(19)12-28-15(2)25/h17-20,22H,1,7-13H2,2-6H3/t17-,18+,19+,20-,22+,24+/m0/s1.
What are the key properties of [(4R,5R)-5-[(1R,2S,3aR,8aS)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate?
[(4R,5R)-5-[(1R,2S,3aR,8aS)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate has a molecular weight of 420.55 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-[(1R,2S,3aR,8aS)-2-acetyloxy-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-2-oxooxan-4-yl]methyl acetate is sourced from PubChem (CID 11212315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).