(3R,4S)-4-[(2R,3R)-2,3-dimethyloxiran-2-yl]-4,5,5,7,7,8,8-heptamethyl-1-oxaspiro[2.5]octan-6-one

C18H30O3 — CID 91152987

IUPAC(3R,4S)-4-[(2R,3R)-2,3-dimethyloxiran-2-yl]-4,5,5,7,7,8,8-heptamethyl-1-oxaspiro[2.5]octan-6-one
SMILESC[C@H]1O[C@]1(C)[C@@]1(C)C(C)(C)C(=O)C(C)(C)C(C)(C)[C@]12CO2
InChIInChI=1S/C18H30O3/c1-11-16(8,21-11)17(9)14(4,5)12(19)13(2,3)15(6,7)18(17)10-20-18/h11H,10H2,1-9H3/t11-,16+,17-,18-/m1/s1
InChIKeyWFMYGFBJUSEBQZ-JZDMUPLMSA-N
MW294.44 g/mol
LogP3.60
Rot. Bonds1

About (3R,4S)-4-[(2R,3R)-2,3-dimethyloxiran-2-yl]-4,5,5,7,7,8,8-heptamethyl-1-oxaspiro[2.5]octan-6-one

(3R,4S)-4-[(2R,3R)-2,3-dimethyloxiran-2-yl]-4,5,5,7,7,8,8-heptamethyl-1-oxaspiro[2.5]octan-6-one (PubChem CID 91152987) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (3R,4S)-4-[(2R,3R)-2,3-dimethyloxiran-2-yl]-4,5,5,7,7,8,8-heptamethyl-1-oxaspiro[2.5]octan-6-one.

Molecular Properties

Compound Name(3R,4S)-4-[(2R,3R)-2,3-dimethyloxiran-2-yl]-4,5,5,7,7,8,8-heptamethyl-1-oxaspiro[2.5]octan-6-one
PubChem CID91152987
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(3R,4S)-4-[(2R,3R)-2,3-dimethyloxiran-2-yl]-4,5,5,7,7,8,8-heptamethyl-1-oxaspiro[2.5]octan-6-one
SMILESC[C@H]1O[C@]1(C)[C@@]1(C)C(C)(C)C(=O)C(C)(C)C(C)(C)[C@]12CO2
InChIInChI=1S/C18H30O3/c1-11-16(8,21-11)17(9)14(4,5)12(19)13(2,3)15(6,7)18(17)10-20-18/h11H,10H2,1-9H3/t11-,16+,17-,18-/m1/s1
InChIKeyWFMYGFBJUSEBQZ-JZDMUPLMSA-N
XLogP3.60
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,4S)-4-[(2R,3R)-2,3-dimethyloxiran-2-yl]-4,5,5,7,7,8,8-heptamethyl-1-oxaspiro[2.5]octan-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(2R,3R)-2,3-dimethyloxiran-2-yl]-4,5,5,7,7,8,8-heptamethyl-1-oxaspiro[2.5]octan-6-one?
The IUPAC name of (3R,4S)-4-[(2R,3R)-2,3-dimethyloxiran-2-yl]-4,5,5,7,7,8,8-heptamethyl-1-oxaspiro[2.5]octan-6-one (CID 91152987) is (3R,4S)-4-[(2R,3R)-2,3-dimethyloxiran-2-yl]-4,5,5,7,7,8,8-heptamethyl-1-oxaspiro[2.5]octan-6-one.
What is the SMILES notation for (3R,4S)-4-[(2R,3R)-2,3-dimethyloxiran-2-yl]-4,5,5,7,7,8,8-heptamethyl-1-oxaspiro[2.5]octan-6-one?
The canonical SMILES for (3R,4S)-4-[(2R,3R)-2,3-dimethyloxiran-2-yl]-4,5,5,7,7,8,8-heptamethyl-1-oxaspiro[2.5]octan-6-one is C[C@H]1O[C@]1(C)[C@@]1(C)C(C)(C)C(=O)C(C)(C)C(C)(C)[C@]12CO2.
What is the InChIKey of (3R,4S)-4-[(2R,3R)-2,3-dimethyloxiran-2-yl]-4,5,5,7,7,8,8-heptamethyl-1-oxaspiro[2.5]octan-6-one?
The InChIKey is WFMYGFBJUSEBQZ-JZDMUPLMSA-N. The full InChI is InChI=1S/C18H30O3/c1-11-16(8,21-11)17(9)14(4,5)12(19)13(2,3)15(6,7)18(17)10-20-18/h11H,10H2,1-9H3/t11-,16+,17-,18-/m1/s1.
What are the key properties of (3R,4S)-4-[(2R,3R)-2,3-dimethyloxiran-2-yl]-4,5,5,7,7,8,8-heptamethyl-1-oxaspiro[2.5]octan-6-one?
(3R,4S)-4-[(2R,3R)-2,3-dimethyloxiran-2-yl]-4,5,5,7,7,8,8-heptamethyl-1-oxaspiro[2.5]octan-6-one has a molecular weight of 294.44 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(2R,3R)-2,3-dimethyloxiran-2-yl]-4,5,5,7,7,8,8-heptamethyl-1-oxaspiro[2.5]octan-6-one is sourced from PubChem (CID 91152987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).