2,5,5-trimethyl-2-[(3S)-3-methyl-3-(2-methylidenebut-3-enyl)cyclopenten-1-yl]-1,3-dioxane

C18H28O2 — CID 71492108

IUPAC2,5,5-trimethyl-2-[(3S)-3-methyl-3-(2-methylidenebut-3-enyl)cyclopenten-1-yl]-1,3-dioxane
SMILESC=CC(=C)C[C@@]1(C)C=C(C2(C)OCC(C)(C)CO2)CC1
InChIInChI=1S/C18H28O2/c1-7-14(2)10-17(5)9-8-15(11-17)18(6)19-12-16(3,4)13-20-18/h7,11H,1-2,8-10,12-13H2,3-6H3/t17-/m0/s1
InChIKeyGJLVBQHZWJAFHN-KRWDZBQOSA-N
MW276.42 g/mol
LogP4.63
Rot. Bonds4

About 2,5,5-trimethyl-2-[(3S)-3-methyl-3-(2-methylidenebut-3-enyl)cyclopenten-1-yl]-1,3-dioxane

2,5,5-trimethyl-2-[(3S)-3-methyl-3-(2-methylidenebut-3-enyl)cyclopenten-1-yl]-1,3-dioxane (PubChem CID 71492108) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2,5,5-trimethyl-2-[(3S)-3-methyl-3-(2-methylidenebut-3-enyl)cyclopenten-1-yl]-1,3-dioxane.

Molecular Properties

Compound Name2,5,5-trimethyl-2-[(3S)-3-methyl-3-(2-methylidenebut-3-enyl)cyclopenten-1-yl]-1,3-dioxane
PubChem CID71492108
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name2,5,5-trimethyl-2-[(3S)-3-methyl-3-(2-methylidenebut-3-enyl)cyclopenten-1-yl]-1,3-dioxane
SMILESC=CC(=C)C[C@@]1(C)C=C(C2(C)OCC(C)(C)CO2)CC1
InChIInChI=1S/C18H28O2/c1-7-14(2)10-17(5)9-8-15(11-17)18(6)19-12-16(3,4)13-20-18/h7,11H,1-2,8-10,12-13H2,3-6H3/t17-/m0/s1
InChIKeyGJLVBQHZWJAFHN-KRWDZBQOSA-N
XLogP4.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-Dimethyl-1-cyclohexen-1-yl)-2,5,5-trimethyl-1,3-dioxane
CID 132165004
10-tert-butyl-3,3-dimethyl-8-methylidene-9-[(E)-prop-1-enyl]-2,4-dioxaspiro[5.5]undec-9-ene
CID 11066209
(E)-3-methyl-4-[(1S)-1-methyl-3-(2,5,5-trimethyl-1,3-dioxan-2-yl)cyclopent-2-en-1-yl]but-2-en-1-ol
CID 71492109
5-(2,5-Dihydrofuran-3-ylmethyl)-2,2-dimethyl-5-prop-2-enyl-1,3-dioxane
CID 134854473
(8'aR)-5,5,8'a-trimethyl-3'-propan-2-ylspiro[1,3-dioxane-2,7'-1,5,6,8-tetrahydroazulene]
CID 135067358
(7S,10R,13S)-5,5,10,13-tetramethyl-14-propan-2-yl-4,6-dioxatetracyclo[8.8.0.02,7.013,17]octadeca-1,14,17-triene
CID 162418399
6,8,8-trimethyl-7-[(1E,3E)-3-methylpenta-1,3-dienyl]-1,4-dioxaspiro[4.5]dec-6-ene
CID 19839163
1-(3,3-Dimethyl-cyclohex-6-en-1-yl)-1,1-ethylenedioxy-pent-4-ene
CID 20569383
2-But-3-enyl-2-(3,3-dimethylcyclohexen-1-yl)-1,3-dioxolane
CID 20569399
2-(3,7-Dimethyl-9,9-dioctoxynona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
CID 53669785
2-(9,9-Didodecoxy-3,7-dimethylnona-1,3,5,7-tetraenyl)-1,3,3-trimethylcyclohexene
CID 54052049
(4aS,9aS)-4a,8,8-trimethyl-4,6,7,9a-tetrahydroindeno[2,1-d][1,3]dioxine
CID 71126056

Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-2-[(3S)-3-methyl-3-(2-methylidenebut-3-enyl)cyclopenten-1-yl]-1,3-dioxane?
The IUPAC name of 2,5,5-trimethyl-2-[(3S)-3-methyl-3-(2-methylidenebut-3-enyl)cyclopenten-1-yl]-1,3-dioxane (CID 71492108) is 2,5,5-trimethyl-2-[(3S)-3-methyl-3-(2-methylidenebut-3-enyl)cyclopenten-1-yl]-1,3-dioxane.
What is the SMILES notation for 2,5,5-trimethyl-2-[(3S)-3-methyl-3-(2-methylidenebut-3-enyl)cyclopenten-1-yl]-1,3-dioxane?
The canonical SMILES for 2,5,5-trimethyl-2-[(3S)-3-methyl-3-(2-methylidenebut-3-enyl)cyclopenten-1-yl]-1,3-dioxane is C=CC(=C)C[C@@]1(C)C=C(C2(C)OCC(C)(C)CO2)CC1.
What is the InChIKey of 2,5,5-trimethyl-2-[(3S)-3-methyl-3-(2-methylidenebut-3-enyl)cyclopenten-1-yl]-1,3-dioxane?
The InChIKey is GJLVBQHZWJAFHN-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28O2/c1-7-14(2)10-17(5)9-8-15(11-17)18(6)19-12-16(3,4)13-20-18/h7,11H,1-2,8-10,12-13H2,3-6H3/t17-/m0/s1.
What are the key properties of 2,5,5-trimethyl-2-[(3S)-3-methyl-3-(2-methylidenebut-3-enyl)cyclopenten-1-yl]-1,3-dioxane?
2,5,5-trimethyl-2-[(3S)-3-methyl-3-(2-methylidenebut-3-enyl)cyclopenten-1-yl]-1,3-dioxane has a molecular weight of 276.42 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-2-[(3S)-3-methyl-3-(2-methylidenebut-3-enyl)cyclopenten-1-yl]-1,3-dioxane is sourced from PubChem (CID 71492108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).