(1S,3R,4R,5S)-3-[(2R)-but-3-en-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one

C14H20O3 — CID 101360113

IUPAC(1S,3R,4R,5S)-3-[(2R)-but-3-en-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
SMILESC=C[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)C=C2C)[C@@H]1C
InChIInChI=1S/C14H20O3/c1-6-8(2)12-10(4)13-11(15)7-9(3)14(5,16-12)17-13/h6-8,10,12-13H,1H2,2-5H3/t8-,10-,12-,13+,14+/m1/s1
InChIKeyJMAFPUNSGZTSRK-ZLMWFLMHSA-N
MW236.31 g/mol
LogP2.47
Rot. Bonds2

About (1S,3R,4R,5S)-3-[(2R)-but-3-en-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one

(1S,3R,4R,5S)-3-[(2R)-but-3-en-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one (PubChem CID 101360113) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1S,3R,4R,5S)-3-[(2R)-but-3-en-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one.

Molecular Properties

Compound Name(1S,3R,4R,5S)-3-[(2R)-but-3-en-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
PubChem CID101360113
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1S,3R,4R,5S)-3-[(2R)-but-3-en-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
SMILESC=C[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)C=C2C)[C@@H]1C
InChIInChI=1S/C14H20O3/c1-6-8(2)12-10(4)13-11(15)7-9(3)14(5,16-12)17-13/h6-8,10,12-13H,1H2,2-5H3/t8-,10-,12-,13+,14+/m1/s1
InChIKeyJMAFPUNSGZTSRK-ZLMWFLMHSA-N
XLogP2.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3R,4R,5S)-3-[(2R)-but-3-en-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one with MolForge

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Related Compounds

(1r,3s,5r)-3-Ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
CID 14280317
1,3,8-Trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
CID 85419929
1-Ethyl-4-methyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
CID 134843795
(1r*,3s*,5s*)-3-Ethyl-1,8-dimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
CID 14280316
5-But-2-en-2-yl-4,4,6-trimethoxycyclohex-2-en-1-one
CID 53819467
5-[(Z)-but-2-en-2-yl]-4,4,6-trimethoxycyclohex-2-en-1-one
CID 70094740
(1R,3S,5R)-1,3,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
CID 11159686
(4'aR,8'S,8'aS)-3',5,5,8'-tetramethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one
CID 101120539
(1S,3R,4R,5R)-3-[(2R)-1-hydroxypropan-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
CID 101628886
(1R,3S,4S,5S)-3-[(2S)-1-hydroxypropan-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one
CID 101628887

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4R,5S)-3-[(2R)-but-3-en-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one?
The IUPAC name of (1S,3R,4R,5S)-3-[(2R)-but-3-en-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one (CID 101360113) is (1S,3R,4R,5S)-3-[(2R)-but-3-en-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one.
What is the SMILES notation for (1S,3R,4R,5S)-3-[(2R)-but-3-en-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one?
The canonical SMILES for (1S,3R,4R,5S)-3-[(2R)-but-3-en-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one is C=C[C@@H](C)[C@H]1O[C@@]2(C)O[C@H](C(=O)C=C2C)[C@@H]1C.
What is the InChIKey of (1S,3R,4R,5S)-3-[(2R)-but-3-en-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one?
The InChIKey is JMAFPUNSGZTSRK-ZLMWFLMHSA-N. The full InChI is InChI=1S/C14H20O3/c1-6-8(2)12-10(4)13-11(15)7-9(3)14(5,16-12)17-13/h6-8,10,12-13H,1H2,2-5H3/t8-,10-,12-,13+,14+/m1/s1.
What are the key properties of (1S,3R,4R,5S)-3-[(2R)-but-3-en-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one?
(1S,3R,4R,5S)-3-[(2R)-but-3-en-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one has a molecular weight of 236.31 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4R,5S)-3-[(2R)-but-3-en-2-yl]-1,4,8-trimethyl-2,9-dioxabicyclo[3.3.1]non-7-en-6-one is sourced from PubChem (CID 101360113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).