(1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C16H17BrO3 — CID 102515851

IUPAC(1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESC=C(Br)C[C@@]12C=C[C@@H](C1)[C@@H]1C(=O)C(OC)=CC(=O)[C@@]12C
InChIInChI=1S/C16H17BrO3/c1-9(17)7-16-5-4-10(8-16)13-14(19)11(20-3)6-12(18)15(13,16)2/h4-6,10,13H,1,7-8H2,2-3H3/t10-,13+,15-,16-/m0/s1
InChIKeyPKOYEHBWDIDWRG-UXVLEFJLSA-N
MW337.21 g/mol
LogP3.17
Rot. Bonds3

About (1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

(1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 102515851) has the molecular formula C16H17BrO3 and a molecular weight of 337.21 g/mol. Its IUPAC name is (1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID102515851
Molecular FormulaC16H17BrO3
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name(1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESC=C(Br)C[C@@]12C=C[C@@H](C1)[C@@H]1C(=O)C(OC)=CC(=O)[C@@]12C
InChIInChI=1S/C16H17BrO3/c1-9(17)7-16-5-4-10(8-16)13-14(19)11(20-3)6-12(18)15(13,16)2/h4-6,10,13H,1,7-8H2,2-3H3/t10-,13+,15-,16-/m0/s1
InChIKeyPKOYEHBWDIDWRG-UXVLEFJLSA-N
XLogP3.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 102515850
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CID 130037609
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4-methyl-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22405986
methyl 2-(1-bicyclo[2.2.1]hept-2-enylmethyl)prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of (1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 102515851) is (1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for (1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is C=C(Br)C[C@@]12C=C[C@@H](C1)[C@@H]1C(=O)C(OC)=CC(=O)[C@@]12C.
What is the InChIKey of (1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is PKOYEHBWDIDWRG-UXVLEFJLSA-N. The full InChI is InChI=1S/C16H17BrO3/c1-9(17)7-16-5-4-10(8-16)13-14(19)11(20-3)6-12(18)15(13,16)2/h4-6,10,13H,1,7-8H2,2-3H3/t10-,13+,15-,16-/m0/s1.
What are the key properties of (1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
(1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 337.21 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 102515851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).