(5S,10S)-10-methyl-1,9-dioxaspiro[4.5]dec-6-en-2-one

C9H12O3 — CID 11019250

IUPAC(5S,10S)-10-methyl-1,9-dioxaspiro[4.5]dec-6-en-2-one
SMILESC[C@@H]1OCC=C[C@@]12CCC(=O)O2
InChIInChI=1S/C9H12O3/c1-7-9(4-2-6-11-7)5-3-8(10)12-9/h2,4,7H,3,5-6H2,1H3/t7-,9+/m0/s1
InChIKeySBIBNWBMWNGLKU-IONNQARKSA-N
MW168.19 g/mol
LogP1.04
Rot. Bonds

About (5S,10S)-10-methyl-1,9-dioxaspiro[4.5]dec-6-en-2-one

(5S,10S)-10-methyl-1,9-dioxaspiro[4.5]dec-6-en-2-one (PubChem CID 11019250) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (5S,10S)-10-methyl-1,9-dioxaspiro[4.5]dec-6-en-2-one.

Molecular Properties

Compound Name(5S,10S)-10-methyl-1,9-dioxaspiro[4.5]dec-6-en-2-one
PubChem CID11019250
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(5S,10S)-10-methyl-1,9-dioxaspiro[4.5]dec-6-en-2-one
SMILESC[C@@H]1OCC=C[C@@]12CCC(=O)O2
InChIInChI=1S/C9H12O3/c1-7-9(4-2-6-11-7)5-3-8(10)12-9/h2,4,7H,3,5-6H2,1H3/t7-,9+/m0/s1
InChIKeySBIBNWBMWNGLKU-IONNQARKSA-N
XLogP1.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,10S)-10-methyl-1,9-dioxaspiro[4.5]dec-6-en-2-one?
The IUPAC name of (5S,10S)-10-methyl-1,9-dioxaspiro[4.5]dec-6-en-2-one (CID 11019250) is (5S,10S)-10-methyl-1,9-dioxaspiro[4.5]dec-6-en-2-one.
What is the SMILES notation for (5S,10S)-10-methyl-1,9-dioxaspiro[4.5]dec-6-en-2-one?
The canonical SMILES for (5S,10S)-10-methyl-1,9-dioxaspiro[4.5]dec-6-en-2-one is C[C@@H]1OCC=C[C@@]12CCC(=O)O2.
What is the InChIKey of (5S,10S)-10-methyl-1,9-dioxaspiro[4.5]dec-6-en-2-one?
The InChIKey is SBIBNWBMWNGLKU-IONNQARKSA-N. The full InChI is InChI=1S/C9H12O3/c1-7-9(4-2-6-11-7)5-3-8(10)12-9/h2,4,7H,3,5-6H2,1H3/t7-,9+/m0/s1.
What are the key properties of (5S,10S)-10-methyl-1,9-dioxaspiro[4.5]dec-6-en-2-one?
(5S,10S)-10-methyl-1,9-dioxaspiro[4.5]dec-6-en-2-one has a molecular weight of 168.19 g/mol, XLogP of 1.04, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,10S)-10-methyl-1,9-dioxaspiro[4.5]dec-6-en-2-one is sourced from PubChem (CID 11019250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).