(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

C15H22O3 — CID 139256615

IUPAC(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
SMILESC=CCC[C@@H]1C(=O)[C@@H](O)[C@]2(C(C)C)C=C[C@@]1(C)O2
InChIInChI=1S/C15H22O3/c1-5-6-7-11-12(16)13(17)15(10(2)3)9-8-14(11,4)18-15/h5,8-11,13,17H,1,6-7H2,2-4H3/t11-,13-,14-,15-/m1/s1
InChIKeyJTOSKKQOUXWBFJ-NMFUWQPSSA-N
MW250.34 g/mol
LogP2.25
Rot. Bonds4

About (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

(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 (PubChem CID 139256615) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID139256615
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(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
SMILESC=CCC[C@@H]1C(=O)[C@@H](O)[C@]2(C(C)C)C=C[C@@]1(C)O2
InChIInChI=1S/C15H22O3/c1-5-6-7-11-12(16)13(17)15(10(2)3)9-8-14(11,4)18-15/h5,8-11,13,17H,1,6-7H2,2-4H3/t11-,13-,14-,15-/m1/s1
InChIKeyJTOSKKQOUXWBFJ-NMFUWQPSSA-N
XLogP2.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(1R,4R,5S)-4-hydroxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10932058
(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
(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
(1S,4R,5S)-4-hydroxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130765244
(1S,2S,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130946808
(1S,2R,5S)-2-hydroxy-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130992538
(1R,5S)-4,4-dimethoxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887722
(1R,4S,5S)-4-hydroxy-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134888123
(1S,4S,5S)-4-hydroxy-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134897876
(1R,2S,4R,5S)-2-methoxy-4-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134970053
(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
(9E,11E,13E)-3-hydroxy-4-methoxy-15-[2-(2-methoxyethoxy)ethoxy]-2,6,8,14-tetramethyl-16-(5,6,6-trimethyloxan-2-yl)hexadeca-1,9,11,13-tetraen-5-one
CID 153375560

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCC[C@@H]1C(=O)[C@@H](O)[C@]2(C(C)C)C=C[C@@]1(C)O2.
What is the InChIKey of (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?
The InChIKey is JTOSKKQOUXWBFJ-NMFUWQPSSA-N. The full InChI is InChI=1S/C15H22O3/c1-5-6-7-11-12(16)13(17)15(10(2)3)9-8-14(11,4)18-15/h5,8-11,13,17H,1,6-7H2,2-4H3/t11-,13-,14-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 250.34 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 139256615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).