[(1'S,5'R,6R)-5'-hydroxy-2,2,6-trimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,6'-cyclohex-3-ene]-1'-yl] 2,2-dimethylpropanoate

C18H28O6 — CID 118028658

IUPAC[(1'S,5'R,6R)-5'-hydroxy-2,2,6-trimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,6'-cyclohex-3-ene]-1'-yl] 2,2-dimethylpropanoate
SMILESCC1C2OC(C)(C)OC2OC12[C@H](O)C=CC[C@@H]2OC(=O)C(C)(C)C
InChIInChI=1S/C18H28O6/c1-10-13-14(23-17(5,6)22-13)24-18(10)11(19)8-7-9-12(18)21-15(20)16(2,3)4/h7-8,10-14,19H,9H2,1-6H3/t10?,11-,12+,13?,14?,18?/m1/s1
InChIKeyXZUZWBLVQVEKNX-AWYQWGJJSA-N
MW340.42 g/mol
LogP2.15
Rot. Bonds1

About [(1'S,5'R,6R)-5'-hydroxy-2,2,6-trimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,6'-cyclohex-3-ene]-1'-yl] 2,2-dimethylpropanoate

[(1'S,5'R,6R)-5'-hydroxy-2,2,6-trimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,6'-cyclohex-3-ene]-1'-yl] 2,2-dimethylpropanoate (PubChem CID 118028658) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is [(1'S,5'R,6R)-5'-hydroxy-2,2,6-trimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,6'-cyclohex-3-ene]-1'-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1'S,5'R,6R)-5'-hydroxy-2,2,6-trimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,6'-cyclohex-3-ene]-1'-yl] 2,2-dimethylpropanoate
PubChem CID118028658
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name[(1'S,5'R,6R)-5'-hydroxy-2,2,6-trimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,6'-cyclohex-3-ene]-1'-yl] 2,2-dimethylpropanoate
SMILESCC1C2OC(C)(C)OC2OC12[C@H](O)C=CC[C@@H]2OC(=O)C(C)(C)C
InChIInChI=1S/C18H28O6/c1-10-13-14(23-17(5,6)22-13)24-18(10)11(19)8-7-9-12(18)21-15(20)16(2,3)4/h7-8,10-14,19H,9H2,1-6H3/t10?,11-,12+,13?,14?,18?/m1/s1
InChIKeyXZUZWBLVQVEKNX-AWYQWGJJSA-N
XLogP2.15
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1'S,5'R,6R)-5'-hydroxy-2,2,6-trimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,6'-cyclohex-3-ene]-1'-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'S,5'R,6R)-5'-hydroxy-2,2,6-trimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,6'-cyclohex-3-ene]-1'-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1'S,5'R,6R)-5'-hydroxy-2,2,6-trimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,6'-cyclohex-3-ene]-1'-yl] 2,2-dimethylpropanoate (CID 118028658) is [(1'S,5'R,6R)-5'-hydroxy-2,2,6-trimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,6'-cyclohex-3-ene]-1'-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1'S,5'R,6R)-5'-hydroxy-2,2,6-trimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,6'-cyclohex-3-ene]-1'-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1'S,5'R,6R)-5'-hydroxy-2,2,6-trimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,6'-cyclohex-3-ene]-1'-yl] 2,2-dimethylpropanoate is CC1C2OC(C)(C)OC2OC12[C@H](O)C=CC[C@@H]2OC(=O)C(C)(C)C.
What is the InChIKey of [(1'S,5'R,6R)-5'-hydroxy-2,2,6-trimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,6'-cyclohex-3-ene]-1'-yl] 2,2-dimethylpropanoate?
The InChIKey is XZUZWBLVQVEKNX-AWYQWGJJSA-N. The full InChI is InChI=1S/C18H28O6/c1-10-13-14(23-17(5,6)22-13)24-18(10)11(19)8-7-9-12(18)21-15(20)16(2,3)4/h7-8,10-14,19H,9H2,1-6H3/t10?,11-,12+,13?,14?,18?/m1/s1.
What are the key properties of [(1'S,5'R,6R)-5'-hydroxy-2,2,6-trimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,6'-cyclohex-3-ene]-1'-yl] 2,2-dimethylpropanoate?
[(1'S,5'R,6R)-5'-hydroxy-2,2,6-trimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,6'-cyclohex-3-ene]-1'-yl] 2,2-dimethylpropanoate has a molecular weight of 340.42 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,5'R,6R)-5'-hydroxy-2,2,6-trimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,6'-cyclohex-3-ene]-1'-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 118028658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).