[1-(3,4-dihydroxybutan-2-yloxy)-1-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]propan-2-yl] (E)-3-methylpent-2-enoate

C28H48O6 — CID 163434240

IUPAC[1-(3,4-dihydroxybutan-2-yloxy)-1-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]propan-2-yl] (E)-3-methylpent-2-enoate
SMILESCC/C(C)=C/C(=O)OC(C)C(OC(C)C(O)CO)OC1(C)CCC2C(C3C(C)CCC31)C2(C)C
InChIInChI=1S/C28H48O6/c1-9-16(2)14-23(31)32-19(5)26(33-18(4)22(30)15-29)34-28(8)13-12-21-25(27(21,6)7)24-17(3)10-11-20(24)28/h14,17-22,24-26,29-30H,9-13,15H2,1-8H3/b16-14+
InChIKeyATBWVGXDSOIDGP-JQIJEIRASA-N
MW480.69 g/mol
LogP4.86
Rot. Bonds10

About [1-(3,4-dihydroxybutan-2-yloxy)-1-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]propan-2-yl] (E)-3-methylpent-2-enoate

[1-(3,4-dihydroxybutan-2-yloxy)-1-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]propan-2-yl] (E)-3-methylpent-2-enoate (PubChem CID 163434240) has the molecular formula C28H48O6 and a molecular weight of 480.69 g/mol. Its IUPAC name is [1-(3,4-dihydroxybutan-2-yloxy)-1-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]propan-2-yl] (E)-3-methylpent-2-enoate.

Molecular Properties

Compound Name[1-(3,4-dihydroxybutan-2-yloxy)-1-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]propan-2-yl] (E)-3-methylpent-2-enoate
PubChem CID163434240
Molecular FormulaC28H48O6
Molecular Weight480.69 g/mol
Exact Mass480.35
IUPAC Name[1-(3,4-dihydroxybutan-2-yloxy)-1-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]propan-2-yl] (E)-3-methylpent-2-enoate
SMILESCC/C(C)=C/C(=O)OC(C)C(OC(C)C(O)CO)OC1(C)CCC2C(C3C(C)CCC31)C2(C)C
InChIInChI=1S/C28H48O6/c1-9-16(2)14-23(31)32-19(5)26(33-18(4)22(30)15-29)34-28(8)13-12-21-25(27(21,6)7)24-17(3)10-11-20(24)28/h14,17-22,24-26,29-30H,9-13,15H2,1-8H3/b16-14+
InChIKeyATBWVGXDSOIDGP-JQIJEIRASA-N
XLogP4.86
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.69
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-(3,4-dihydroxybutan-2-yloxy)-1-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]propan-2-yl] (E)-3-methylpent-2-enoate with MolForge

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Related Compounds

[2,2,4-trimethyl-6-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] (E)-3-methylpent-2-enoate
CID 59954560
(1aS,4R,4aS,7S,7aS,7bS)-1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-ol
CID 162940151
N-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide
CID 23425053
(1aR,4S,4aS,7R,7aS,7bR)-4-hydroxy-1,1,4-trimethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[h]azulene-7-carboxylic acid
CID 177471533
(1aR,4aR,7S,7aS,7bS)-1,1,4,7-tetramethyl-1a,2,3,4,4a,5,6,7,7a,7b-decahydrocyclopropa[e]azulene
CID 171038638
methyl (E)-5-(3-bromo-2,2,6-trimethylcyclohexyl)-3-methylpent-2-enoate
CID 138964942
2-methylpropyl 3-methylpent-2-enoate
CID 72951804
[(1R,4S,4aR,8aR)-4-hydroxy-4,8a-dimethyl-6-propan-2-yl-1,2,3,4a,5,8-hexahydronaphthalen-1-yl] (E)-3-methylpent-2-enoate
CID 163185401
1-hydroxypropan-2-yl 3-methylbut-2-enoate
CID 131212107
[(1S,2R,5R,6R,7S,10R)-10-(2-hydroxyacetyl)oxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undecan-7-yl] 3-(4-chlorophenyl)prop-2-enoate
CID 123808620
(1aS,3aR,4S,7R,7aR,7bR)-3a-(hydroxymethyl)-1,1,7-trimethyl-2,3,4,5,6,7,7a,7b-octahydro-1aH-cyclopropa[a]naphthalen-4-ol
CID 98105517
[1-(1-azabicyclo[2.2.2]octan-3-yloxy)-2,3-dihydroxypropyl] propanoate
CID 67862663

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydroxybutan-2-yloxy)-1-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]propan-2-yl] (E)-3-methylpent-2-enoate?
The IUPAC name of [1-(3,4-dihydroxybutan-2-yloxy)-1-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]propan-2-yl] (E)-3-methylpent-2-enoate (CID 163434240) is [1-(3,4-dihydroxybutan-2-yloxy)-1-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]propan-2-yl] (E)-3-methylpent-2-enoate.
What is the SMILES notation for [1-(3,4-dihydroxybutan-2-yloxy)-1-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]propan-2-yl] (E)-3-methylpent-2-enoate?
The canonical SMILES for [1-(3,4-dihydroxybutan-2-yloxy)-1-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]propan-2-yl] (E)-3-methylpent-2-enoate is CC/C(C)=C/C(=O)OC(C)C(OC(C)C(O)CO)OC1(C)CCC2C(C3C(C)CCC31)C2(C)C.
What is the InChIKey of [1-(3,4-dihydroxybutan-2-yloxy)-1-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]propan-2-yl] (E)-3-methylpent-2-enoate?
The InChIKey is ATBWVGXDSOIDGP-JQIJEIRASA-N. The full InChI is InChI=1S/C28H48O6/c1-9-16(2)14-23(31)32-19(5)26(33-18(4)22(30)15-29)34-28(8)13-12-21-25(27(21,6)7)24-17(3)10-11-20(24)28/h14,17-22,24-26,29-30H,9-13,15H2,1-8H3/b16-14+.
What are the key properties of [1-(3,4-dihydroxybutan-2-yloxy)-1-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]propan-2-yl] (E)-3-methylpent-2-enoate?
[1-(3,4-dihydroxybutan-2-yloxy)-1-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]propan-2-yl] (E)-3-methylpent-2-enoate has a molecular weight of 480.69 g/mol, XLogP of 4.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydroxybutan-2-yloxy)-1-[(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)oxy]propan-2-yl] (E)-3-methylpent-2-enoate is sourced from PubChem (CID 163434240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).