(1S,2S,5R,7R)-1-deuterio-5,7-dimethyl-2-[(1R)-1-phenylprop-2-enyl]-4,8-dioxaspiro[2.5]octane

C17H22O2 — CID 135054623

IUPAC(1S,2S,5R,7R)-1-deuterio-5,7-dimethyl-2-[(1R)-1-phenylprop-2-enyl]-4,8-dioxaspiro[2.5]octane
SMILES[2H][C@H]1[C@@H]([C@@H](C=C)c2ccccc2)C12O[C@H](C)C[C@@H](C)O2
InChIInChI=1S/C17H22O2/c1-4-15(14-8-6-5-7-9-14)16-11-17(16)18-12(2)10-13(3)19-17/h4-9,12-13,15-16H,1,10-11H2,2-3H3/t12-,13-,15+,16+/m1/s1/i11D/t11-,12+,13+,15-,16-/m0
InChIKeyQXEKTDYOJPKTIZ-YXTKIXRMSA-N
MW259.37 g/mol
LogP3.89
Rot. Bonds3

About (1S,2S,5R,7R)-1-deuterio-5,7-dimethyl-2-[(1R)-1-phenylprop-2-enyl]-4,8-dioxaspiro[2.5]octane

(1S,2S,5R,7R)-1-deuterio-5,7-dimethyl-2-[(1R)-1-phenylprop-2-enyl]-4,8-dioxaspiro[2.5]octane (PubChem CID 135054623) has the molecular formula C17H22O2 and a molecular weight of 259.37 g/mol. Its IUPAC name is (1S,2S,5R,7R)-1-deuterio-5,7-dimethyl-2-[(1R)-1-phenylprop-2-enyl]-4,8-dioxaspiro[2.5]octane.

Molecular Properties

Compound Name(1S,2S,5R,7R)-1-deuterio-5,7-dimethyl-2-[(1R)-1-phenylprop-2-enyl]-4,8-dioxaspiro[2.5]octane
PubChem CID135054623
Molecular FormulaC17H22O2
Molecular Weight259.37 g/mol
Exact Mass259.17
IUPAC Name(1S,2S,5R,7R)-1-deuterio-5,7-dimethyl-2-[(1R)-1-phenylprop-2-enyl]-4,8-dioxaspiro[2.5]octane
SMILES[2H][C@H]1[C@@H]([C@@H](C=C)c2ccccc2)C12O[C@H](C)C[C@@H](C)O2
InChIInChI=1S/C17H22O2/c1-4-15(14-8-6-5-7-9-14)16-11-17(16)18-12(2)10-13(3)19-17/h4-9,12-13,15-16H,1,10-11H2,2-3H3/t12-,13-,15+,16+/m1/s1/i11D/t11-,12+,13+,15-,16-/m0
InChIKeyQXEKTDYOJPKTIZ-YXTKIXRMSA-N
XLogP3.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1S,2S,5R,7R)-1-deuterio-5,7-dimethyl-2-[(1R)-1-phenylprop-2-enyl]-4,8-dioxaspiro[2.5]octane?
The IUPAC name of (1S,2S,5R,7R)-1-deuterio-5,7-dimethyl-2-[(1R)-1-phenylprop-2-enyl]-4,8-dioxaspiro[2.5]octane (CID 135054623) is (1S,2S,5R,7R)-1-deuterio-5,7-dimethyl-2-[(1R)-1-phenylprop-2-enyl]-4,8-dioxaspiro[2.5]octane.
What is the SMILES notation for (1S,2S,5R,7R)-1-deuterio-5,7-dimethyl-2-[(1R)-1-phenylprop-2-enyl]-4,8-dioxaspiro[2.5]octane?
The canonical SMILES for (1S,2S,5R,7R)-1-deuterio-5,7-dimethyl-2-[(1R)-1-phenylprop-2-enyl]-4,8-dioxaspiro[2.5]octane is [2H][C@H]1[C@@H]([C@@H](C=C)c2ccccc2)C12O[C@H](C)C[C@@H](C)O2.
What is the InChIKey of (1S,2S,5R,7R)-1-deuterio-5,7-dimethyl-2-[(1R)-1-phenylprop-2-enyl]-4,8-dioxaspiro[2.5]octane?
The InChIKey is QXEKTDYOJPKTIZ-YXTKIXRMSA-N. The full InChI is InChI=1S/C17H22O2/c1-4-15(14-8-6-5-7-9-14)16-11-17(16)18-12(2)10-13(3)19-17/h4-9,12-13,15-16H,1,10-11H2,2-3H3/t12-,13-,15+,16+/m1/s1/i11D/t11-,12+,13+,15-,16-/m0.
What are the key properties of (1S,2S,5R,7R)-1-deuterio-5,7-dimethyl-2-[(1R)-1-phenylprop-2-enyl]-4,8-dioxaspiro[2.5]octane?
(1S,2S,5R,7R)-1-deuterio-5,7-dimethyl-2-[(1R)-1-phenylprop-2-enyl]-4,8-dioxaspiro[2.5]octane has a molecular weight of 259.37 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,7R)-1-deuterio-5,7-dimethyl-2-[(1R)-1-phenylprop-2-enyl]-4,8-dioxaspiro[2.5]octane is sourced from PubChem (CID 135054623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).