(5S)-7-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-6,9-dien-8-one

C13H18O3 — CID 101175875

IUPAC(5S)-7-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-6,9-dien-8-one
SMILESCOC1=C[C@@]2(C=CC1=O)CCC(C(C)C)O2
InChIInChI=1S/C13H18O3/c1-9(2)11-5-7-13(16-11)6-4-10(14)12(8-13)15-3/h4,6,8-9,11H,5,7H2,1-3H3/t11?,13-/m1/s1
InChIKeyIKNANUFEMVLMRH-GLGOKHISSA-N
MW222.28 g/mol
LogP2.23
Rot. Bonds2

About (5S)-7-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-6,9-dien-8-one

(5S)-7-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-6,9-dien-8-one (PubChem CID 101175875) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (5S)-7-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-6,9-dien-8-one.

Molecular Properties

Compound Name(5S)-7-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-6,9-dien-8-one
PubChem CID101175875
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(5S)-7-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-6,9-dien-8-one
SMILESCOC1=C[C@@]2(C=CC1=O)CCC(C(C)C)O2
InChIInChI=1S/C13H18O3/c1-9(2)11-5-7-13(16-11)6-4-10(14)12(8-13)15-3/h4,6,8-9,11H,5,7H2,1-3H3/t11?,13-/m1/s1
InChIKeyIKNANUFEMVLMRH-GLGOKHISSA-N
XLogP2.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-7-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-6,9-dien-8-one?
The IUPAC name of (5S)-7-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-6,9-dien-8-one (CID 101175875) is (5S)-7-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-6,9-dien-8-one.
What is the SMILES notation for (5S)-7-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-6,9-dien-8-one?
The canonical SMILES for (5S)-7-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-6,9-dien-8-one is COC1=C[C@@]2(C=CC1=O)CCC(C(C)C)O2.
What is the InChIKey of (5S)-7-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-6,9-dien-8-one?
The InChIKey is IKNANUFEMVLMRH-GLGOKHISSA-N. The full InChI is InChI=1S/C13H18O3/c1-9(2)11-5-7-13(16-11)6-4-10(14)12(8-13)15-3/h4,6,8-9,11H,5,7H2,1-3H3/t11?,13-/m1/s1.
What are the key properties of (5S)-7-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-6,9-dien-8-one?
(5S)-7-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-6,9-dien-8-one has a molecular weight of 222.28 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7-methoxy-2-propan-2-yl-1-oxaspiro[4.5]deca-6,9-dien-8-one is sourced from PubChem (CID 101175875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).