(1S,2S,4R,5R)-1-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C14H22O3 — CID 15252908

IUPAC(1S,2S,4R,5R)-1-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@H]2C=C[C@]1([C@@H](O)C(C)(C)C)O2
InChIInChI=1S/C14H22O3/c1-8-10-6-7-14(17-10,9(2)11(8)15)12(16)13(3,4)5/h6-10,12,16H,1-5H3/t8-,9-,10-,12+,14+/m1/s1
InChIKeyYLIPIDIPBSTXPP-VHSZLSONSA-N
MW238.33 g/mol
LogP1.94
Rot. Bonds1

About (1S,2S,4R,5R)-1-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

(1S,2S,4R,5R)-1-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 15252908) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (1S,2S,4R,5R)-1-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name(1S,2S,4R,5R)-1-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID15252908
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(1S,2S,4R,5R)-1-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESC[C@@H]1C(=O)[C@H](C)[C@H]2C=C[C@]1([C@@H](O)C(C)(C)C)O2
InChIInChI=1S/C14H22O3/c1-8-10-6-7-14(17-10,9(2)11(8)15)12(16)13(3,4)5/h6-10,12,16H,1-5H3/t8-,9-,10-,12+,14+/m1/s1
InChIKeyYLIPIDIPBSTXPP-VHSZLSONSA-N
XLogP1.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,5R)-1-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one with MolForge

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Launch Full Analysis

Related Compounds

2-[(S)-[(2S,7R)-3,7-dimethyl-7-[2-[(1S,6S)-1,2,6-trimethylcyclohex-2-en-1-yl]ethyl]-5,6-dihydro-2H-oxepin-2-yl]-hydroxymethyl]cyclohexa-2,5-diene-1,4-dione
CID 145958502
4,5-Deoxyneodolabelline
CID 11438543
(1R,4R,5S)-4-hydroxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10932058
(1R,4S,5S)-4-hydroxy-1-methyl-2-methylidene-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101583525
(1R,4S,5S)-4-hydroxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134888123
(1R,2S,4S,5S)-2-but-3-enyl-4-hydroxy-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 139256615
(1R,2S,4S,5S)-4-hydroxy-1-methyl-2-(3-methylbut-3-enyl)-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 139256629
2-Hydroxyisodavanone
CID 6431478
(1R,5S)-1-(hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10583222
1-(Hydroxymethyl)-5-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 85194977
(1S,2R,4S,5R)-1-tert-butyl-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100975767
(3R,4aS,5S,10aR,10bR)-3-ethenyl-5-hydroxy-3,4a,7,7,10a-pentamethyl-2,5,8,9,10,10b-hexahydrobenzo[f]chromen-1-one
CID 57112847

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R)-1-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of (1S,2S,4R,5R)-1-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 15252908) is (1S,2S,4R,5R)-1-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for (1S,2S,4R,5R)-1-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for (1S,2S,4R,5R)-1-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is C[C@@H]1C(=O)[C@H](C)[C@H]2C=C[C@]1([C@@H](O)C(C)(C)C)O2.
What is the InChIKey of (1S,2S,4R,5R)-1-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is YLIPIDIPBSTXPP-VHSZLSONSA-N. The full InChI is InChI=1S/C14H22O3/c1-8-10-6-7-14(17-10,9(2)11(8)15)12(16)13(3,4)5/h6-10,12,16H,1-5H3/t8-,9-,10-,12+,14+/m1/s1.
What are the key properties of (1S,2S,4R,5R)-1-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
(1S,2S,4R,5R)-1-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 238.33 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R)-1-[(1S)-1-hydroxy-2,2-dimethylpropyl]-2,4-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 15252908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).