(3R,5S)-3,9-ditert-butyl-1,4-dioxaspiro[4.5]deca-7,9-dien-6-one

C16H24O3 — CID 134998806

IUPAC(3R,5S)-3,9-ditert-butyl-1,4-dioxaspiro[4.5]deca-7,9-dien-6-one
SMILESCC(C)(C)C1=C[C@@]2(OC[C@@H](C(C)(C)C)O2)C(=O)C=C1
InChIInChI=1S/C16H24O3/c1-14(2,3)11-7-8-12(17)16(9-11)18-10-13(19-16)15(4,5)6/h7-9,13H,10H2,1-6H3/t13-,16-/m0/s1
InChIKeyLGUUXNDRTKZXLY-BBRMVZONSA-N
MW264.37 g/mol
LogP3.26
Rot. Bonds

About (3R,5S)-3,9-ditert-butyl-1,4-dioxaspiro[4.5]deca-7,9-dien-6-one

(3R,5S)-3,9-ditert-butyl-1,4-dioxaspiro[4.5]deca-7,9-dien-6-one (PubChem CID 134998806) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is (3R,5S)-3,9-ditert-butyl-1,4-dioxaspiro[4.5]deca-7,9-dien-6-one.

Molecular Properties

Compound Name(3R,5S)-3,9-ditert-butyl-1,4-dioxaspiro[4.5]deca-7,9-dien-6-one
PubChem CID134998806
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name(3R,5S)-3,9-ditert-butyl-1,4-dioxaspiro[4.5]deca-7,9-dien-6-one
SMILESCC(C)(C)C1=C[C@@]2(OC[C@@H](C(C)(C)C)O2)C(=O)C=C1
InChIInChI=1S/C16H24O3/c1-14(2,3)11-7-8-12(17)16(9-11)18-10-13(19-16)15(4,5)6/h7-9,13H,10H2,1-6H3/t13-,16-/m0/s1
InChIKeyLGUUXNDRTKZXLY-BBRMVZONSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3,9-ditert-butyl-1,4-dioxaspiro[4.5]deca-7,9-dien-6-one?
The IUPAC name of (3R,5S)-3,9-ditert-butyl-1,4-dioxaspiro[4.5]deca-7,9-dien-6-one (CID 134998806) is (3R,5S)-3,9-ditert-butyl-1,4-dioxaspiro[4.5]deca-7,9-dien-6-one.
What is the SMILES notation for (3R,5S)-3,9-ditert-butyl-1,4-dioxaspiro[4.5]deca-7,9-dien-6-one?
The canonical SMILES for (3R,5S)-3,9-ditert-butyl-1,4-dioxaspiro[4.5]deca-7,9-dien-6-one is CC(C)(C)C1=C[C@@]2(OC[C@@H](C(C)(C)C)O2)C(=O)C=C1.
What is the InChIKey of (3R,5S)-3,9-ditert-butyl-1,4-dioxaspiro[4.5]deca-7,9-dien-6-one?
The InChIKey is LGUUXNDRTKZXLY-BBRMVZONSA-N. The full InChI is InChI=1S/C16H24O3/c1-14(2,3)11-7-8-12(17)16(9-11)18-10-13(19-16)15(4,5)6/h7-9,13H,10H2,1-6H3/t13-,16-/m0/s1.
What are the key properties of (3R,5S)-3,9-ditert-butyl-1,4-dioxaspiro[4.5]deca-7,9-dien-6-one?
(3R,5S)-3,9-ditert-butyl-1,4-dioxaspiro[4.5]deca-7,9-dien-6-one has a molecular weight of 264.37 g/mol, XLogP of 3.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3,9-ditert-butyl-1,4-dioxaspiro[4.5]deca-7,9-dien-6-one is sourced from PubChem (CID 134998806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).