(2R,3R)-2,8,8-trimethyl-3-(3-methylbut-2-enyl)-7,9-dioxaspiro[4.5]decane

C16H28O2 — CID 102356663

IUPAC(2R,3R)-2,8,8-trimethyl-3-(3-methylbut-2-enyl)-7,9-dioxaspiro[4.5]decane
SMILESCC(C)=CC[C@@H]1CC2(COC(C)(C)OC2)C[C@H]1C
InChIInChI=1S/C16H28O2/c1-12(2)6-7-14-9-16(8-13(14)3)10-17-15(4,5)18-11-16/h6,13-14H,7-11H2,1-5H3/t13-,14-/m1/s1
InChIKeyOHJOHUIFTSASJA-ZIAGYGMSSA-N
MW252.40 g/mol
LogP4.16
Rot. Bonds2

About (2R,3R)-2,8,8-trimethyl-3-(3-methylbut-2-enyl)-7,9-dioxaspiro[4.5]decane

(2R,3R)-2,8,8-trimethyl-3-(3-methylbut-2-enyl)-7,9-dioxaspiro[4.5]decane (PubChem CID 102356663) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (2R,3R)-2,8,8-trimethyl-3-(3-methylbut-2-enyl)-7,9-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(2R,3R)-2,8,8-trimethyl-3-(3-methylbut-2-enyl)-7,9-dioxaspiro[4.5]decane
PubChem CID102356663
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(2R,3R)-2,8,8-trimethyl-3-(3-methylbut-2-enyl)-7,9-dioxaspiro[4.5]decane
SMILESCC(C)=CC[C@@H]1CC2(COC(C)(C)OC2)C[C@H]1C
InChIInChI=1S/C16H28O2/c1-12(2)6-7-14-9-16(8-13(14)3)10-17-15(4,5)18-11-16/h6,13-14H,7-11H2,1-5H3/t13-,14-/m1/s1
InChIKeyOHJOHUIFTSASJA-ZIAGYGMSSA-N
XLogP4.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-Dioxolane, 2,4-dimethyl-2-[2-(2,6,6-trimethyl-2-cyclohexen-1-yl)ethyl]-
CID 109421
2'-(3-Cyclohexen-1-yl)spiro[bicyclo[2.2.1]hept-5-ene-2,5'-[1,3]dioxane]
CID 107116
(3'aR,4'S,6'aS)-4',5,5-trimethylspiro[1,3-dioxane-2,2'-3,3a,4,6a-tetrahydro-1H-pentalene]
CID 71606812
2-Methylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
CID 134895236
(1'R)-2,2-dimethyl-6'-methylidenespiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
CID 134857329
2-Propan-2-ylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
CID 134879078
2,2-Dimethylspiro[1,3-dioxane-5,5'-bicyclo[2.2.1]hept-2-ene]
CID 134895169
(8'aR)-5,5,8'a-trimethyl-3'-propan-2-ylspiro[1,3-dioxane-2,7'-1,5,6,8-tetrahydroazulene]
CID 135067358
9,11,13-Trimethyl-6,15-dioxadispiro[4.2.5^{8}.2^{5}]pentadec-11-ene
CID 2855764
2-Methyl-2-[2-(2,6,6-trimethylcyclohex-2-enyl)ethyl][1,3]dioxolane
CID 560211
(3aR,7aS)-2'-methoxy-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]
CID 10705842
6-(3,3-Diethoxybutyl)-1,5,5-trimethylcyclohexene
CID 19780774

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,8,8-trimethyl-3-(3-methylbut-2-enyl)-7,9-dioxaspiro[4.5]decane?
The IUPAC name of (2R,3R)-2,8,8-trimethyl-3-(3-methylbut-2-enyl)-7,9-dioxaspiro[4.5]decane (CID 102356663) is (2R,3R)-2,8,8-trimethyl-3-(3-methylbut-2-enyl)-7,9-dioxaspiro[4.5]decane.
What is the SMILES notation for (2R,3R)-2,8,8-trimethyl-3-(3-methylbut-2-enyl)-7,9-dioxaspiro[4.5]decane?
The canonical SMILES for (2R,3R)-2,8,8-trimethyl-3-(3-methylbut-2-enyl)-7,9-dioxaspiro[4.5]decane is CC(C)=CC[C@@H]1CC2(COC(C)(C)OC2)C[C@H]1C.
What is the InChIKey of (2R,3R)-2,8,8-trimethyl-3-(3-methylbut-2-enyl)-7,9-dioxaspiro[4.5]decane?
The InChIKey is OHJOHUIFTSASJA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H28O2/c1-12(2)6-7-14-9-16(8-13(14)3)10-17-15(4,5)18-11-16/h6,13-14H,7-11H2,1-5H3/t13-,14-/m1/s1.
What are the key properties of (2R,3R)-2,8,8-trimethyl-3-(3-methylbut-2-enyl)-7,9-dioxaspiro[4.5]decane?
(2R,3R)-2,8,8-trimethyl-3-(3-methylbut-2-enyl)-7,9-dioxaspiro[4.5]decane has a molecular weight of 252.40 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,8,8-trimethyl-3-(3-methylbut-2-enyl)-7,9-dioxaspiro[4.5]decane is sourced from PubChem (CID 102356663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).