(1S,2R,6R,7R,8R)-2-but-3-enyl-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione

C16H22O4 — CID 58681974

IUPAC(1S,2R,6R,7R,8R)-2-but-3-enyl-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
SMILESC=CCC[C@@]12OC(=O)C[C@@H]1[C@@H](C)[C@@]1(C)C(=O)OC[C@@]21C
InChIInChI=1S/C16H22O4/c1-5-6-7-16-11(8-12(17)20-16)10(2)15(4)13(18)19-9-14(15,16)3/h5,10-11H,1,6-9H2,2-4H3/t10-,11-,14-,15+,16-/m1/s1
InChIKeyMDVKJERBYQCESR-HUEQCLLISA-N
MW278.35 g/mol
LogP2.47
Rot. Bonds3

About (1S,2R,6R,7R,8R)-2-but-3-enyl-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione

(1S,2R,6R,7R,8R)-2-but-3-enyl-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione (PubChem CID 58681974) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (1S,2R,6R,7R,8R)-2-but-3-enyl-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione.

Molecular Properties

Compound Name(1S,2R,6R,7R,8R)-2-but-3-enyl-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
PubChem CID58681974
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(1S,2R,6R,7R,8R)-2-but-3-enyl-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
SMILESC=CCC[C@@]12OC(=O)C[C@@H]1[C@@H](C)[C@@]1(C)C(=O)OC[C@@]21C
InChIInChI=1S/C16H22O4/c1-5-6-7-16-11(8-12(17)20-16)10(2)15(4)13(18)19-9-14(15,16)3/h5,10-11H,1,6-9H2,2-4H3/t10-,11-,14-,15+,16-/m1/s1
InChIKeyMDVKJERBYQCESR-HUEQCLLISA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7R,8R)-2-but-3-enyl-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione with MolForge

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Related Compounds

(1S,2R,6R,7R,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 11440821
(1S,2R,7R,8R)-1,7,8-trimethyl-2-(3-methylbut-3-enyl)-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione
CID 58681988
(1R,2S,6R,7R,8R)-2,6,7-trimethyl-14-methylidene-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradecane-5,10-dione
CID 58681995
(1S,2R,6R,7S,8S)-2-but-3-enyl-7-[tert-butyl(dimethyl)silyl]oxy-1,8-dimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione
CID 91867434
(1R,2S,5R,6S,8R,9S)-5,9-bis(prop-2-enyl)-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione
CID 10491712
methyl (4aR,7aS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate
CID 10584479
(1S,2R,5S,6R,8S)-5-prop-2-enyl-4,10-dioxatricyclo[6.3.0.02,6]undecane-3,11-dione
CID 10775385
methyl (3aS,4R,4aR,7aS,7bS)-2,3,3a,4,4a,5,7a,7b-octahydropentaleno[1,2-b]furan-4-carboxylate
CID 102425934

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R,8R)-2-but-3-enyl-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione?
The IUPAC name of (1S,2R,6R,7R,8R)-2-but-3-enyl-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione (CID 58681974) is (1S,2R,6R,7R,8R)-2-but-3-enyl-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione.
What is the SMILES notation for (1S,2R,6R,7R,8R)-2-but-3-enyl-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione?
The canonical SMILES for (1S,2R,6R,7R,8R)-2-but-3-enyl-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione is C=CCC[C@@]12OC(=O)C[C@@H]1[C@@H](C)[C@@]1(C)C(=O)OC[C@@]21C.
What is the InChIKey of (1S,2R,6R,7R,8R)-2-but-3-enyl-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione?
The InChIKey is MDVKJERBYQCESR-HUEQCLLISA-N. The full InChI is InChI=1S/C16H22O4/c1-5-6-7-16-11(8-12(17)20-16)10(2)15(4)13(18)19-9-14(15,16)3/h5,10-11H,1,6-9H2,2-4H3/t10-,11-,14-,15+,16-/m1/s1.
What are the key properties of (1S,2R,6R,7R,8R)-2-but-3-enyl-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione?
(1S,2R,6R,7R,8R)-2-but-3-enyl-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione has a molecular weight of 278.35 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R,8R)-2-but-3-enyl-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undecane-4,9-dione is sourced from PubChem (CID 58681974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).