[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

C30H48O6 — CID 59954560

IUPAC[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
SMILESCC/C(C)=C/C(=O)OC1C(OC2(C)CCC3C(C4C(C)CCC42)C3(C)C)OC(C)C2OC(C)(C)OC21
InChIInChI=1S/C30H48O6/c1-10-16(2)15-21(31)33-26-25-24(34-29(7,8)35-25)18(4)32-27(26)36-30(9)14-13-20-23(28(20,5)6)22-17(3)11-12-19(22)30/h15,17-20,22-27H,10-14H2,1-9H3/b16-15+
InChIKeyQLRBZMCFUJKGJM-FOCLMDBBSA-N
MW504.71 g/mol
LogP6.02
Rot. Bonds5

About [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

[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 (PubChem CID 59954560) has the molecular formula C30H48O6 and a molecular weight of 504.71 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID59954560
Molecular FormulaC30H48O6
Molecular Weight504.71 g/mol
Exact Mass504.35
IUPAC Name[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
SMILESCC/C(C)=C/C(=O)OC1C(OC2(C)CCC3C(C4C(C)CCC42)C3(C)C)OC(C)C2OC(C)(C)OC21
InChIInChI=1S/C30H48O6/c1-10-16(2)15-21(31)33-26-25-24(34-29(7,8)35-25)18(4)32-27(26)36-30(9)14-13-20-23(28(20,5)6)22-17(3)11-12-19(22)30/h15,17-20,22-27H,10-14H2,1-9H3/b16-15+
InChIKeyQLRBZMCFUJKGJM-FOCLMDBBSA-N
XLogP6.02
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.71
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[(6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 70880346
(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
[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] 3-methylbut-2-enoate
CID 154793140
N-(1,1,4,7-tetramethyl-2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulen-4-yl)formamide
CID 23425053
[(1S,2R,6R,8S,9R,11S)-4,4,11-trimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undecan-9-yl] acetate
CID 10422539
(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
[2-[2-(4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl)propan-2-yloxy]-4,5-dihydroxy-6-methyloxan-3-yl] 3-methylpent-2-enoate
CID 72605583
(3aS,6S)-6,7-dimethoxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran
CID 46782216
methyl (Z)-3-methylpent-2-enoate
CID 12524083
(3aS,4R,6S)-6-methoxy-2,2,4-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 163285390
[5,7-diacetyloxy-14,14-dimethyl-2-(3-methylpent-2-enoyloxy)-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-9-yl] 3-methylpent-2-enoate
CID 162957432

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC/C(C)=C/C(=O)OC1C(OC2(C)CCC3C(C4C(C)CCC42)C3(C)C)OC(C)C2OC(C)(C)OC21.
What is the InChIKey of [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?
The InChIKey is QLRBZMCFUJKGJM-FOCLMDBBSA-N. The full InChI is InChI=1S/C30H48O6/c1-10-16(2)15-21(31)33-26-25-24(34-29(7,8)35-25)18(4)32-27(26)36-30(9)14-13-20-23(28(20,5)6)22-17(3)11-12-19(22)30/h15,17-20,22-27H,10-14H2,1-9H3/b16-15+.
What are the key properties of [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?
[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 has a molecular weight of 504.71 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 59954560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).