(5R,6R,7S,10R)-10-chloro-6,7-dimethyl-6-(2-oxopropyl)-1-oxaspiro[4.5]decan-2-one

C14H21ClO3 — CID 23427405

IUPAC(5R,6R,7S,10R)-10-chloro-6,7-dimethyl-6-(2-oxopropyl)-1-oxaspiro[4.5]decan-2-one
SMILESCC(=O)C[C@]1(C)[C@@H](C)CC[C@@H](Cl)[C@@]12CCC(=O)O2
InChIInChI=1S/C14H21ClO3/c1-9-4-5-11(15)14(7-6-12(17)18-14)13(9,3)8-10(2)16/h9,11H,4-8H2,1-3H3/t9-,11+,13+,14-/m0/s1
InChIKeyFOARAEKNOSLPCO-FRJFDASCSA-N
MW272.77 g/mol
LogP3.08
Rot. Bonds2

About (5R,6R,7S,10R)-10-chloro-6,7-dimethyl-6-(2-oxopropyl)-1-oxaspiro[4.5]decan-2-one

(5R,6R,7S,10R)-10-chloro-6,7-dimethyl-6-(2-oxopropyl)-1-oxaspiro[4.5]decan-2-one (PubChem CID 23427405) has the molecular formula C14H21ClO3 and a molecular weight of 272.77 g/mol. Its IUPAC name is (5R,6R,7S,10R)-10-chloro-6,7-dimethyl-6-(2-oxopropyl)-1-oxaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name(5R,6R,7S,10R)-10-chloro-6,7-dimethyl-6-(2-oxopropyl)-1-oxaspiro[4.5]decan-2-one
PubChem CID23427405
Molecular FormulaC14H21ClO3
Molecular Weight272.77 g/mol
Exact Mass272.12
IUPAC Name(5R,6R,7S,10R)-10-chloro-6,7-dimethyl-6-(2-oxopropyl)-1-oxaspiro[4.5]decan-2-one
SMILESCC(=O)C[C@]1(C)[C@@H](C)CC[C@@H](Cl)[C@@]12CCC(=O)O2
InChIInChI=1S/C14H21ClO3/c1-9-4-5-11(15)14(7-6-12(17)18-14)13(9,3)8-10(2)16/h9,11H,4-8H2,1-3H3/t9-,11+,13+,14-/m0/s1
InChIKeyFOARAEKNOSLPCO-FRJFDASCSA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.77
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,7S,10R)-10-chloro-6,7-dimethyl-6-(2-oxopropyl)-1-oxaspiro[4.5]decan-2-one?
The IUPAC name of (5R,6R,7S,10R)-10-chloro-6,7-dimethyl-6-(2-oxopropyl)-1-oxaspiro[4.5]decan-2-one (CID 23427405) is (5R,6R,7S,10R)-10-chloro-6,7-dimethyl-6-(2-oxopropyl)-1-oxaspiro[4.5]decan-2-one.
What is the SMILES notation for (5R,6R,7S,10R)-10-chloro-6,7-dimethyl-6-(2-oxopropyl)-1-oxaspiro[4.5]decan-2-one?
The canonical SMILES for (5R,6R,7S,10R)-10-chloro-6,7-dimethyl-6-(2-oxopropyl)-1-oxaspiro[4.5]decan-2-one is CC(=O)C[C@]1(C)[C@@H](C)CC[C@@H](Cl)[C@@]12CCC(=O)O2.
What is the InChIKey of (5R,6R,7S,10R)-10-chloro-6,7-dimethyl-6-(2-oxopropyl)-1-oxaspiro[4.5]decan-2-one?
The InChIKey is FOARAEKNOSLPCO-FRJFDASCSA-N. The full InChI is InChI=1S/C14H21ClO3/c1-9-4-5-11(15)14(7-6-12(17)18-14)13(9,3)8-10(2)16/h9,11H,4-8H2,1-3H3/t9-,11+,13+,14-/m0/s1.
What are the key properties of (5R,6R,7S,10R)-10-chloro-6,7-dimethyl-6-(2-oxopropyl)-1-oxaspiro[4.5]decan-2-one?
(5R,6R,7S,10R)-10-chloro-6,7-dimethyl-6-(2-oxopropyl)-1-oxaspiro[4.5]decan-2-one has a molecular weight of 272.77 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,7S,10R)-10-chloro-6,7-dimethyl-6-(2-oxopropyl)-1-oxaspiro[4.5]decan-2-one is sourced from PubChem (CID 23427405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).