(1S,2R,7R,8R)-2-(3-bromobut-3-enyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione

C16H19BrO4 — CID 58681986

IUPAC(1S,2R,7R,8R)-2-(3-bromobut-3-enyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione
SMILESC=C(Br)CC[C@@]12OC(=O)C=C1[C@@H](C)[C@@]1(C)C(=O)OC[C@@]21C
InChIInChI=1S/C16H19BrO4/c1-9(17)5-6-16-11(7-12(18)21-16)10(2)15(4)13(19)20-8-14(15,16)3/h7,10H,1,5-6,8H2,2-4H3/t10-,14-,15+,16-/m1/s1
InChIKeyBMEOOQCLTUKNKD-HGGPSHQYSA-N
MW355.23 g/mol
LogP3.12
Rot. Bonds3

About (1S,2R,7R,8R)-2-(3-bromobut-3-enyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione

(1S,2R,7R,8R)-2-(3-bromobut-3-enyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione (PubChem CID 58681986) has the molecular formula C16H19BrO4 and a molecular weight of 355.23 g/mol. Its IUPAC name is (1S,2R,7R,8R)-2-(3-bromobut-3-enyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione.

Molecular Properties

Compound Name(1S,2R,7R,8R)-2-(3-bromobut-3-enyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione
PubChem CID58681986
Molecular FormulaC16H19BrO4
Molecular Weight355.23 g/mol
Exact Mass354.05
IUPAC Name(1S,2R,7R,8R)-2-(3-bromobut-3-enyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione
SMILESC=C(Br)CC[C@@]12OC(=O)C=C1[C@@H](C)[C@@]1(C)C(=O)OC[C@@]21C
InChIInChI=1S/C16H19BrO4/c1-9(17)5-6-16-11(7-12(18)21-16)10(2)15(4)13(19)20-8-14(15,16)3/h7,10H,1,5-6,8H2,2-4H3/t10-,14-,15+,16-/m1/s1
InChIKeyBMEOOQCLTUKNKD-HGGPSHQYSA-N
XLogP3.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,2R,7R,8R)-2-(3-bromobut-3-enyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,7R,8R)-2-(3-bromobut-3-enyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione?
The IUPAC name of (1S,2R,7R,8R)-2-(3-bromobut-3-enyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione (CID 58681986) is (1S,2R,7R,8R)-2-(3-bromobut-3-enyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione.
What is the SMILES notation for (1S,2R,7R,8R)-2-(3-bromobut-3-enyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione?
The canonical SMILES for (1S,2R,7R,8R)-2-(3-bromobut-3-enyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione is C=C(Br)CC[C@@]12OC(=O)C=C1[C@@H](C)[C@@]1(C)C(=O)OC[C@@]21C.
What is the InChIKey of (1S,2R,7R,8R)-2-(3-bromobut-3-enyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione?
The InChIKey is BMEOOQCLTUKNKD-HGGPSHQYSA-N. The full InChI is InChI=1S/C16H19BrO4/c1-9(17)5-6-16-11(7-12(18)21-16)10(2)15(4)13(19)20-8-14(15,16)3/h7,10H,1,5-6,8H2,2-4H3/t10-,14-,15+,16-/m1/s1.
What are the key properties of (1S,2R,7R,8R)-2-(3-bromobut-3-enyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione?
(1S,2R,7R,8R)-2-(3-bromobut-3-enyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione has a molecular weight of 355.23 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,7R,8R)-2-(3-bromobut-3-enyl)-1,7,8-trimethyl-3,10-dioxatricyclo[6.3.0.02,6]undec-5-ene-4,9-dione is sourced from PubChem (CID 58681986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).