[2-acetyloxy-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate

C22H34O6 — CID 73256998

IUPAC[2-acetyloxy-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CC2(C)OC2C(OC(C)=O)C2(C)CCC(C(C)(C)O)C12
InChIInChI=1S/C22H34O6/c1-8-12(2)19(24)27-15-11-22(7)18(28-22)17(26-13(3)23)21(6)10-9-14(16(15)21)20(4,5)25/h8,14-18,25H,9-11H2,1-7H3
InChIKeyBNJXCVJHJPMDGV-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.16
Rot. Bonds4

About [2-acetyloxy-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate

[2-acetyloxy-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate (PubChem CID 73256998) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is [2-acetyloxy-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[2-acetyloxy-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate
PubChem CID73256998
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name[2-acetyloxy-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OC1CC2(C)OC2C(OC(C)=O)C2(C)CCC(C(C)(C)O)C12
InChIInChI=1S/C22H34O6/c1-8-12(2)19(24)27-15-11-22(7)18(28-22)17(26-13(3)23)21(6)10-9-14(16(15)21)20(4,5)25/h8,14-18,25H,9-11H2,1-7H3
InChIKeyBNJXCVJHJPMDGV-UHFFFAOYSA-N
XLogP3.16
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-acetyloxy-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate with MolForge

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Related Compounds

[(1aS,2R,2aS,5R,5aS,6S,7aR)-2-acetyloxy-5-hydroxy-2a,7a-dimethyl-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] (E)-2-methylbut-2-enoate
CID 11914940
[(1R,4R,6S,9R,10R,11R)-9-(2-hydroxypropan-2-yl)-1-methyl-10-[(Z)-2-methylbut-2-enoyl]oxy-5,12-dioxatricyclo[9.1.0.04,6]dodecan-6-yl]methyl (Z)-2-methylbut-2-enoate
CID 162905516
[(1aR,2R,2aS,3S,5R,5aS,6S,7aS)-3,5-dihydroxy-2a,7a-dimethyl-2-(2-methylbut-2-enoyloxy)-5-propan-2-yl-2,3,4,5a,6,7-hexahydro-1aH-azuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate
CID 162992683
methyl 4-acetyloxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,11a,13b-pentamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylate
CID 163012469
[(1S,2S,4R,6S,7R,9R,11S,12R)-6-hydroxy-4,9-dimethyl-13-methylidene-14-oxo-3,8,15-trioxatetracyclo[10.3.0.02,4.07,9]pentadecan-11-yl] (Z)-2-methylbut-2-enoate
CID 163081756
[(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 10678728
tert-butyl 3-acetyloxy-2,2-dimethylcyclopropane-1-carboxylate
CID 139889585
[4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-9-oxo-2,3,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-yl] acetate
CID 162903028
[(3S,3aR,4S,5aS,6S,9R,9aR,9bS)-4-acetyloxy-6,9-dihydroxy-3,5a,9-trimethyl-2-oxo-3a,4,5,6,7,8,9a,9b-octahydrobenzo[g][1]benzofuran-3-yl] 2-methylbut-2-enoate
CID 162856062
[(3S,3aR,4S,6S,6aS,9S,9aR,9bS)-3,6-diacetyloxy-9-hydroxy-3,6,9-trimethyl-2-oxo-3a,4,5,6a,9a,9b-hexahydroazuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 163190906
[(3S,3aR,4S,6S,6aS,9aS,9bS)-6-acetyloxy-3,6,9-trimethyl-3-[(Z)-2-methylbut-2-enoyl]oxy-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 162923195
[(1S,2S,3S,5S,8R,10S,12R,15R)-5,10,15-trimethyl-15-[(Z)-2-methylbut-2-enoyl]oxy-14-oxo-4,9,13-trioxatetracyclo[10.3.0.03,5.08,10]pentadecan-2-yl] (Z)-2-methylbut-2-enoate
CID 101260397

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate?
The IUPAC name of [2-acetyloxy-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate (CID 73256998) is [2-acetyloxy-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [2-acetyloxy-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate?
The canonical SMILES for [2-acetyloxy-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)OC1CC2(C)OC2C(OC(C)=O)C2(C)CCC(C(C)(C)O)C12.
What is the InChIKey of [2-acetyloxy-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate?
The InChIKey is BNJXCVJHJPMDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-8-12(2)19(24)27-15-11-22(7)18(28-22)17(26-13(3)23)21(6)10-9-14(16(15)21)20(4,5)25/h8,14-18,25H,9-11H2,1-7H3.
What are the key properties of [2-acetyloxy-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate?
[2-acetyloxy-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate has a molecular weight of 394.51 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-5-(2-hydroxypropan-2-yl)-2a,7a-dimethyl-1a,2,3,4,5,5a,6,7-octahydroazuleno[6,7-b]oxiren-6-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 73256998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).